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ENAMINE-ZINC03329571

 MMsINC code: MMs01375764
Type: Neutral
Formula: C20H24N4O3
SMILES:   O=C1N(CC(=O)N2CCCCCC2)C(=O)NC1Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C20H24N4O3/c25-18(23-9-5-1-2-6-10-23)13-24-19(26)17(22-20(24)27)11-14-12-21-16-8-4-3-7-15(14)16/h3-4,7-8,12,17,21H,1-2,5-6,9-11,13H2,(H,22,27)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.3594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.437 g/mol  logS: -3.17626  SlogP: 2.03337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0767922  Sterimol/B1: 2.52745  Sterimol/B2: 4.19681  Sterimol/B3: 4.23746
  Sterimol/B4: 7.06975  Sterimol/L: 17.4526 
 
 Surface and Volume Properties
  Accessible surface: 614.487  Positive charged surface: 404.165  Negative charged surface: 207.024  Volume: 349.875
  Hydrophobic surface: 457.446  Hydrophilic surface: 157.041
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.