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ASINEX-ZINC00880376

 MMsINC code: MMs00205653
Type: Neutral
Formula: C20H21N3O3
SMILES:   O(CC(=O)N\N=C\1/c2c(N(C)C/1=O)cccc2)c1c(C)c(ccc1C)C
InChI:   InChI=1/C20H21N3O3/c1-12-9-10-13(2)19(14(12)3)26-11-17(24)21-22-18-15-7-5-6-8-16(15)23(4)20(18)25/h5-10H,11H2,1-4H3,(H,21,24)/b22-18+

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Potential Energy
Epot(MMFF94)=149.1 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.406 g/mol  logS: -4.95357  SlogP: 2.48756  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0878816  Sterimol/B1: 2.16739  Sterimol/B2: 3.47244  Sterimol/B3: 5.26968
  Sterimol/B4: 6.37489  Sterimol/L: 17.7767 
 
 Surface and Volume Properties
  Accessible surface: 629.125  Positive charged surface: 375.801  Negative charged surface: 253.324  Volume: 340.875
  Hydrophobic surface: 512.983  Hydrophilic surface: 116.142
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.