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ENAMINE-ZINC02625292

 MMsINC code: MMs01258292
Type: Neutral
Formula: C20H21N3O3
SMILES:   O(C)c1cc2c(N=C(NC2=O)CN2c3c(CC2C)cccc3)cc1OC
InChI:   InChI=1/C20H21N3O3/c1-12-8-13-6-4-5-7-16(13)23(12)11-19-21-15-10-18(26-3)17(25-2)9-14(15)20(24)22-19/h4-7,9-10,12H,8,11H2,1-3H3,(H,21,22,24)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=175.603 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.406 g/mol  logS: -4.52504  SlogP: 2.92837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130568  Sterimol/B1: 2.62257  Sterimol/B2: 3.11757  Sterimol/B3: 5.926
  Sterimol/B4: 7.19293  Sterimol/L: 15.9168 
 
 Surface and Volume Properties
  Accessible surface: 594.47  Positive charged surface: 433.21  Negative charged surface: 161.26  Volume: 332.75
  Hydrophobic surface: 473.418  Hydrophilic surface: 121.052
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.