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ENAMINE-ZINC03377747

 MMsINC code: MMs01405068
Type: Neutral
Formula: C20H22N4O2
SMILES:   O(C)c1ccccc1N1CCN(CC1)CN1C=Nc2c(cccc2)C1=O
InChI:   InChI=1/C20H22N4O2/c1-26-19-9-5-4-8-18(19)23-12-10-22(11-13-23)15-24-14-21-17-7-3-2-6-16(17)20(24)25/h2-9,14H,10-13,15H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.91 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.422 g/mol  logS: -3.5061  SlogP: 2.5905  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110659  Sterimol/B1: 2.18331  Sterimol/B2: 3.43317  Sterimol/B3: 5.48817
  Sterimol/B4: 5.95319  Sterimol/L: 17.3429 
 
 Surface and Volume Properties
  Accessible surface: 614.017  Positive charged surface: 446.881  Negative charged surface: 167.137  Volume: 341.25
  Hydrophobic surface: 532.402  Hydrophilic surface: 81.615
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.