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NCID-ZINC04544229

MMsINC code: MMs02391035

Type: Neutral
Formula: C28H38N6O6
SMILES:   Oc1ccc(cc1)CC(N)C(=O)NCC(=O)NCC(=O)NC(Cc1ccccc1)C(=O)NC(CC(C
)C)C(=O)N
InChI:   InChI=1/C28H38N6O6/c1-17(2)12-22(26(30)38)34-28(40)23(14-18-6-4-3-5-7-18)33-25(37)16-31-24(36)15-32-27(39)21(29)13-19-8-10-20(35)11-9-19/h3-11,17,21-23,35H,12-16,29H2,1-2H3,(H2,30,38)(H,31,36)(H,32,39)(H,33,37)(H,34,40)/t21-,22-,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=153.805 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 554.648 g/mol  logS: -5.10695  SlogP: -0.76196  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0445647  Sterimol/B1: 2.13102  Sterimol/B2: 3.35561  Sterimol/B3: 6.64484
  Sterimol/B4: 10.1228  Sterimol/L: 25.4595 
 
 Surface and Volume Properties
  Accessible surface: 926.216  Positive charged surface: 603.264  Negative charged surface: 322.952  Volume: 529
  Hydrophobic surface: 553.221  Hydrophilic surface: 372.995
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 3  Oprea's lead like rule: 0

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Ions/Tautomers related molecules


MMs02391036
NCID-ZINC04544229