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COMGENEX-ZINC05098395

 MMsINC code: MMs01175331
Type: Neutral
Formula: C21H22N4O2
SMILES:   o1nc(nc1C1CCCN(C1)C(=O)Nc1ccc(cc1)C)-c1ccccc1
InChI:   InChI=1/C21H22N4O2/c1-15-9-11-18(12-10-15)22-21(26)25-13-5-8-17(14-25)20-23-19(24-27-20)16-6-3-2-4-7-16/h2-4,6-7,9-12,17H,5,8,13-14H2,1H3,(H,22,26)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.0291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.433 g/mol  logS: -5.85128  SlogP: 4.45652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0308816  Sterimol/B1: 2.37063  Sterimol/B2: 3.27153  Sterimol/B3: 3.77526
  Sterimol/B4: 8.18389  Sterimol/L: 20.7412 
 
 Surface and Volume Properties
  Accessible surface: 650.949  Positive charged surface: 400.562  Negative charged surface: 250.387  Volume: 352.25
  Hydrophobic surface: 572.081  Hydrophilic surface: 78.868
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.