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COMGENEX-ZINC06722654

 MMsINC code: MMs01193306
Type: Neutral
Formula: C24H34N4O3
SMILES:   O(CC(=O)Nc1cc(CN(C(C)c2ccccc2)C(=O)NC(C)C)c(N(C)C)cc1)C
InChI:   InChI=1/C24H34N4O3/c1-17(2)25-24(30)28(18(3)19-10-8-7-9-11-19)15-20-14-21(26-23(29)16-31-6)12-13-22(20)27(4)5/h7-14,17-18H,15-16H2,1-6H3,(H,25,30)(H,26,29)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=227.469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.561 g/mol  logS: -4.28791  SlogP: 4.3806  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0856506  Sterimol/B1: 2.69396  Sterimol/B2: 3.42306  Sterimol/B3: 4.44636
  Sterimol/B4: 10.8633  Sterimol/L: 18.9951 
 
 Surface and Volume Properties
  Accessible surface: 715.09  Positive charged surface: 517.492  Negative charged surface: 197.597  Volume: 431.625
  Hydrophobic surface: 580.897  Hydrophilic surface: 134.193
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.