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CHEMDIV-ZINC06771834

 MMsINC code: MMs01019406
Type: Neutral
Formula: C20H23N3O2
SMILES:   O=C1Nc2c(-c3n(C)c(cc13)C(=O)N1CC(CC(C1)C)C)cccc2
InChI:   InChI=1/C20H23N3O2/c1-12-8-13(2)11-23(10-12)20(25)17-9-15-18(22(17)3)14-6-4-5-7-16(14)21-19(15)24/h4-7,9,12-13H,8,10-11H2,1-3H3,(H,21,24)/t12-,13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.423 g/mol  logS: -3.79253  SlogP: 3.7351  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0641156  Sterimol/B1: 2.36502  Sterimol/B2: 4.44682  Sterimol/B3: 5.14876
  Sterimol/B4: 5.35235  Sterimol/L: 16.9607 
 
 Surface and Volume Properties
  Accessible surface: 570.646  Positive charged surface: 379.699  Negative charged surface: 190.948  Volume: 326.625
  Hydrophobic surface: 424.824  Hydrophilic surface: 145.822
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.