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IFLAB-ZINC05153150

 MMsINC code: MMs02074692
Type: Neutral
Formula: C23H28N4O4
SMILES:   o1cccc1C(N1CCc2c(C1)cccc2)CNC(=O)C(=O)N1CCC(CC1)C(=O)N
InChI:   InChI=1/C23H28N4O4/c24-21(28)17-8-10-26(11-9-17)23(30)22(29)25-14-19(20-6-3-13-31-20)27-12-7-16-4-1-2-5-18(16)15-27/h1-6,13,17,19H,7-12,14-15H2,(H2,24,28)(H,25,29)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.501 g/mol  logS: -3.78624  SlogP: 1.58097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0571107  Sterimol/B1: 2.40397  Sterimol/B2: 3.9404  Sterimol/B3: 3.98629
  Sterimol/B4: 10.6004  Sterimol/L: 18.836 
 
 Surface and Volume Properties
  Accessible surface: 705.219  Positive charged surface: 467.268  Negative charged surface: 237.951  Volume: 401.875
  Hydrophobic surface: 538.577  Hydrophilic surface: 166.642
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02074693
IFLAB-ZINC05153150