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ENAMINE-ZINC02627994

 MMsINC code: MMs01260216
Type: Neutral
Formula: C20H22N4O3
SMILES:   O=C1N(CC(=O)N(CC=C)CC=C)C(=O)NC1Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C20H22N4O3/c1-3-9-23(10-4-2)18(25)13-24-19(26)17(22-20(24)27)11-14-12-21-16-8-6-5-7-15(14)16/h3-8,12,17,21H,1-2,9-11,13H2,(H,22,27)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.421 g/mol  logS: -3.2128  SlogP: 1.83137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11852  Sterimol/B1: 2.4022  Sterimol/B2: 4.14338  Sterimol/B3: 5.07123
  Sterimol/B4: 9.09668  Sterimol/L: 16.4615 
 
 Surface and Volume Properties
  Accessible surface: 637.971  Positive charged surface: 375.781  Negative charged surface: 259.044  Volume: 354.625
  Hydrophobic surface: 378.864  Hydrophilic surface: 259.107
 
 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.