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COMGENEX-ZINC04874303

 MMsINC code: MMs01164679
Type: Neutral
Formula: C20H26N4O2
SMILES:   O=C(N(Cc1ccccc1)CCC(=O)NC(C(C)C)C)c1nccnc1
InChI:   InChI=1/C20H26N4O2/c1-15(2)16(3)23-19(25)9-12-24(14-17-7-5-4-6-8-17)20(26)18-13-21-10-11-22-18/h4-8,10-11,13,15-16H,9,12,14H2,1-3H3,(H,23,25)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.454 g/mol  logS: -1.94201  SlogP: 2.9362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0613423  Sterimol/B1: 3.5156  Sterimol/B2: 3.53366  Sterimol/B3: 5.68985
  Sterimol/B4: 6.12958  Sterimol/L: 17.4081 
 
 Surface and Volume Properties
  Accessible surface: 630.562  Positive charged surface: 436.563  Negative charged surface: 193.998  Volume: 361.5
  Hydrophobic surface: 491.207  Hydrophilic surface: 139.355
 
 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.