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AURORAFEINCHEMIE-ZINC06052091

 MMsINC code: MMs00476718
Type: Neutral
Formula: C19H21ClN2O3
SMILES:   Clc1ccc(cc1)CCNC(=O)C(N1C(=O)C2C(CC=CC2)C1=O)C
InChI:   InChI=1/C19H21ClN2O3/c1-12(17(23)21-11-10-13-6-8-14(20)9-7-13)22-18(24)15-4-2-3-5-16(15)19(22)25/h2-3,6-9,12,15-16H,4-5,10-11H2,1H3,(H,21,23)/t12-,15-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.7434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.841 g/mol  logS: -3.18817  SlogP: 2.33837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0646307  Sterimol/B1: 2.07115  Sterimol/B2: 2.07989  Sterimol/B3: 5.39614
  Sterimol/B4: 6.03699  Sterimol/L: 19.2561 
 
 Surface and Volume Properties
  Accessible surface: 616.008  Positive charged surface: 339.328  Negative charged surface: 276.68  Volume: 334.125
  Hydrophobic surface: 476.49  Hydrophilic surface: 139.518
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.