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COMGENEX-ZINC04499914

 MMsINC code: MMs01142348
Type: Neutral
Formula: C24H34N4O2
SMILES:   O=C(N(Cc1n(ccc1)C)C1CC1)CN(C(CC)C)C(=O)Nc1ccccc1CC
InChI:   InChI=1/C24H34N4O2/c1-5-18(3)27(24(30)25-22-12-8-7-10-19(22)6-2)17-23(29)28(20-13-14-20)16-21-11-9-15-26(21)4/h7-12,15,18,20H,5-6,13-14,16-17H2,1-4H3,(H,25,30)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.4654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.562 g/mol  logS: -3.73109  SlogP: 5.03667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187558  Sterimol/B1: 2.27429  Sterimol/B2: 3.88871  Sterimol/B3: 5.43292
  Sterimol/B4: 9.48752  Sterimol/L: 17.2412 
 
 Surface and Volume Properties
  Accessible surface: 688.105  Positive charged surface: 444.523  Negative charged surface: 243.582  Volume: 429.25
  Hydrophobic surface: 551.06  Hydrophilic surface: 137.045
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.