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NIH-ZINC04034705

MMsINC code: MMs02527454

Type: Neutral
Formula: C28H42N4O2
SMILES:   o1c(nc(CN2CCC(CC2)C(=O)NCCCN2CC(CC(C2)C)C)c1C)-c1ccccc1C
InChI:   InChI=1/C28H42N4O2/c1-20-16-21(2)18-32(17-20)13-7-12-29-27(33)24-10-14-31(15-11-24)19-26-23(4)34-28(30-26)25-9-6-5-8-22(25)3/h5-6,8-9,20-21,24H,7,10-19H2,1-4H3,(H,29,33)/t20-,21+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=80.1981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.67 g/mol  logS: -5.43553  SlogP: 4.92104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0508112  Sterimol/B1: 2.95442  Sterimol/B2: 4.05917  Sterimol/B3: 5.28215
  Sterimol/B4: 9.5194  Sterimol/L: 23.8345 
 
 Surface and Volume Properties
  Accessible surface: 861.089  Positive charged surface: 637.022  Negative charged surface: 224.067  Volume: 490.375
  Hydrophobic surface: 746.457  Hydrophilic surface: 114.632
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0

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Ions/Tautomers related molecules


MMs02527455
NIH-ZINC04034705