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COMGENEX-ZINC04422042

MMsINC code: MMs01138529

Type: Neutral
Formula: C24H36N4O3
SMILES:   O(CCN(Cc1n(ccc1)C)C(=O)CN(CCCC)C(=O)Nc1cc(ccc1)CC)C
InChI:   InChI=1/C24H36N4O3/c1-5-7-14-28(24(30)25-21-11-8-10-20(6-2)17-21)19-23(29)27(15-16-31-4)18-22-12-9-13-26(22)3/h8-13,17H,5-7,14-16,18-19H2,1-4H3,(H,25,30)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=67.5125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.577 g/mol  logS: -3.82281  SlogP: 4.52227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0971834  Sterimol/B1: 2.31886  Sterimol/B2: 3.67697  Sterimol/B3: 5.07845
  Sterimol/B4: 13.449  Sterimol/L: 18.0638 
 
 Surface and Volume Properties
  Accessible surface: 793.646  Positive charged surface: 588.098  Negative charged surface: 205.548  Volume: 449.5
  Hydrophobic surface: 683.281  Hydrophilic surface: 110.365
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.