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COMGENEX-ZINC00700153

 MMsINC code: MMs01125252
Type: Neutral
Formula: C24H26N4O2
SMILES:   O=C(N(CCc1ccccc1)CCC(=O)Nc1cc(C)c(cc1)C)c1nccnc1
InChI:   InChI=1/C24H26N4O2/c1-18-8-9-21(16-19(18)2)27-23(29)11-15-28(14-10-20-6-4-3-5-7-20)24(30)22-17-25-12-13-26-22/h3-9,12-13,16-17H,10-11,14-15H2,1-2H3,(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.498 g/mol  logS: -3.71722  SlogP: 3.80711  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0395746  Sterimol/B1: 2.52008  Sterimol/B2: 3.79617  Sterimol/B3: 4.36968
  Sterimol/B4: 9.6949  Sterimol/L: 19.4624 
 
 Surface and Volume Properties
  Accessible surface: 714.598  Positive charged surface: 475.424  Negative charged surface: 239.175  Volume: 402.625
  Hydrophobic surface: 633.585  Hydrophilic surface: 81.013
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.