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COMGENEX-ZINC00739803

 MMsINC code: MMs01126267
Type: Neutral
Formula: C24H34N4O2
SMILES:   O=C(N(Cc1n(ccc1)C)C1CC1)CN(C(C)C)C(=O)Nc1ccc(cc1)C(C)C
InChI:   InChI=1/C24H34N4O2/c1-17(2)19-8-10-20(11-9-19)25-24(30)27(18(3)4)16-23(29)28(21-12-13-21)15-22-7-6-14-26(22)5/h6-11,14,17-18,21H,12-13,15-16H2,1-5H3,(H,25,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.562 g/mol  logS: -4.35799  SlogP: 5.2076  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0932291  Sterimol/B1: 2.7667  Sterimol/B2: 4.45463  Sterimol/B3: 6.30656
  Sterimol/B4: 6.33107  Sterimol/L: 19.7346 
 
 Surface and Volume Properties
  Accessible surface: 710.179  Positive charged surface: 476.814  Negative charged surface: 233.365  Volume: 429.5
  Hydrophobic surface: 533.253  Hydrophilic surface: 176.926
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.