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ENAMINE-ZINC06085007

 MMsINC code: MMs01654393
Type: Neutral
Formula: C20H22N4O2
SMILES:   O=C(NCCc1c2c([nH]c1)cccc2)C(NC(=O)N)Cc1ccccc1
InChI:   InChI=1/C20H22N4O2/c21-20(26)24-18(12-14-6-2-1-3-7-14)19(25)22-11-10-15-13-23-17-9-5-4-8-16(15)17/h1-9,13,18,23H,10-12H2,(H,22,25)(H3,21,24,26)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.5155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.422 g/mol  logS: -3.83153  SlogP: 2.10614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0846351  Sterimol/B1: 3.14042  Sterimol/B2: 4.64584  Sterimol/B3: 4.71254
  Sterimol/B4: 7.40467  Sterimol/L: 18.6175 
 
 Surface and Volume Properties
  Accessible surface: 635.444  Positive charged surface: 394.443  Negative charged surface: 236.354  Volume: 342.375
  Hydrophobic surface: 450.362  Hydrophilic surface: 185.082
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 2  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.