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COMGENEX-ZINC04589558

 MMsINC code: MMs01150142
Type: Neutral
Formula: C24H36N4O3
SMILES:   O(CCCN(CC(=O)N(Cc1n(ccc1)C)CCCC)C(=O)NCc1ccccc1)C
InChI:   InChI=1/C24H36N4O3/c1-4-5-15-27(19-22-13-9-14-26(22)2)23(29)20-28(16-10-17-31-3)24(30)25-18-21-11-7-6-8-12-21/h6-9,11-14H,4-5,10,15-20H2,1-3H3,(H,25,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.2479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.577 g/mol  logS: -2.97948  SlogP: 4.2941  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192621  Sterimol/B1: 1.969  Sterimol/B2: 3.46003  Sterimol/B3: 7.38527
  Sterimol/B4: 10.502  Sterimol/L: 18.658 
 
 Surface and Volume Properties
  Accessible surface: 797.555  Positive charged surface: 578.905  Negative charged surface: 218.651  Volume: 448.75
  Hydrophobic surface: 682.31  Hydrophilic surface: 115.245
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.