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IBS-ZINC06760172

 MMsINC code: MMs01970631
Type: Neutral
Formula: C20H21ClN2O3
SMILES:   Clc1cc2N(CCC(=O)NC(CCc3ccccc3)C)C(Oc2cc1)=O
InChI:   InChI=1/C20H21ClN2O3/c1-14(7-8-15-5-3-2-4-6-15)22-19(24)11-12-23-17-13-16(21)9-10-18(17)26-20(23)25/h2-6,9-10,13-14H,7-8,11-12H2,1H3,(H,22,24)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.0159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.852 g/mol  logS: -5.2035  SlogP: 4.18637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0576162  Sterimol/B1: 2.06783  Sterimol/B2: 3.72251  Sterimol/B3: 4.18137
  Sterimol/B4: 9.42945  Sterimol/L: 17.7503 
 
 Surface and Volume Properties
  Accessible surface: 667.322  Positive charged surface: 363.483  Negative charged surface: 303.838  Volume: 353.5
  Hydrophobic surface: 547.102  Hydrophilic surface: 120.22
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.