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ASINEX-ZINC00280319

 MMsINC code: MMs00107035
Type: Neutral
Formula: C19H25N3O3
SMILES:   O=C1N(CC(C1)C(=O)Nc1ccc(NC(=O)C)cc1)C1CCCCC1
InChI:   InChI=1/C19H25N3O3/c1-13(23)20-15-7-9-16(10-8-15)21-19(25)14-11-18(24)22(12-14)17-5-3-2-4-6-17/h7-10,14,17H,2-6,11-12H2,1H3,(H,20,23)(H,21,25)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.3033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.427 g/mol  logS: -3.12138  SlogP: 2.7647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.062647  Sterimol/B1: 2.82727  Sterimol/B2: 3.52822  Sterimol/B3: 4.24082
  Sterimol/B4: 7.31999  Sterimol/L: 18.5184 
 
 Surface and Volume Properties
  Accessible surface: 608.641  Positive charged surface: 428.431  Negative charged surface: 180.209  Volume: 335.875
  Hydrophobic surface: 499.928  Hydrophilic surface: 108.713
 
 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.