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COMGENEX-ZINC04796809

 MMsINC code: MMs01162224
Type: Neutral
Formula: C20H26N4O2
SMILES:   O=C(N(CCc1ccccc1)CCC(=O)NC(CC)C)c1nccnc1
InChI:   InChI=1/C20H26N4O2/c1-3-16(2)23-19(25)10-14-24(13-9-17-7-5-4-6-8-17)20(26)18-15-21-11-12-22-18/h4-8,11-12,15-16H,3,9-10,13-14H2,1-2H3,(H,23,25)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.3386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.454 g/mol  logS: -1.80171  SlogP: 2.46627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0459654  Sterimol/B1: 2.14885  Sterimol/B2: 2.19054  Sterimol/B3: 4.10837
  Sterimol/B4: 10.8792  Sterimol/L: 16.7408 
 
 Surface and Volume Properties
  Accessible surface: 645.379  Positive charged surface: 450.566  Negative charged surface: 194.813  Volume: 359.75
  Hydrophobic surface: 526.938  Hydrophilic surface: 118.441
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.