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ENAMINE-ZINC03455838

 MMsINC code: MMs01453873
Type: Neutral
Formula: C20H22N4O2
SMILES:   O=C1NC(=Nc2c1cccc2)CN(CC(=O)NC(C)c1ccccc1)C
InChI:   InChI=1/C20H22N4O2/c1-14(15-8-4-3-5-9-15)21-19(25)13-24(2)12-18-22-17-11-7-6-10-16(17)20(26)23-18/h3-11,14H,12-13H2,1-2H3,(H,21,25)(H,22,23,26)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.8822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.422 g/mol  logS: -4.35702  SlogP: 2.3647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0380953  Sterimol/B1: 2.13912  Sterimol/B2: 3.67486  Sterimol/B3: 5.61068
  Sterimol/B4: 5.80027  Sterimol/L: 19.7013 
 
 Surface and Volume Properties
  Accessible surface: 632.784  Positive charged surface: 404.754  Negative charged surface: 228.03  Volume: 344.375
  Hydrophobic surface: 501.813  Hydrophilic surface: 130.971
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.