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COMGENEX-ZINC04873629

 MMsINC code: MMs01164421
Type: Neutral
Formula: C21H28N4O2
SMILES:   O=C(N(CCC(C)C)CCC(=O)NC(C)c1ccccc1)c1nccnc1
InChI:   InChI=1/C21H28N4O2/c1-16(2)9-13-25(21(27)19-15-22-11-12-23-19)14-10-20(26)24-17(3)18-7-5-4-6-8-18/h4-8,11-12,15-17H,9-10,13-14H2,1-3H3,(H,24,26)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.98 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.481 g/mol  logS: -2.77068  SlogP: 3.3279  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0721093  Sterimol/B1: 2.51911  Sterimol/B2: 2.83838  Sterimol/B3: 5.43238
  Sterimol/B4: 8.85554  Sterimol/L: 18.21 
 
 Surface and Volume Properties
  Accessible surface: 675.916  Positive charged surface: 476.77  Negative charged surface: 199.146  Volume: 377.875
  Hydrophobic surface: 539.977  Hydrophilic surface: 135.939
 
 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.