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PUBCHEM-ZINC06345419

 MMsINC code: MMs03678890
Type: Neutral
Formula: C21H19ClN2O3
SMILES:   Clc1ccc(cc1)CNC(=O)C(NC(=O)c1cc2c(cc1)cccc2)CO
InChI:   InChI=1/C21H19ClN2O3/c22-18-9-5-14(6-10-18)12-23-21(27)19(13-25)24-20(26)17-8-7-15-3-1-2-4-16(15)11-17/h1-11,19,25H,12-13H2,(H,23,27)(H,24,26)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.4862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.847 g/mol  logS: -5.88111  SlogP: 3.1667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.046047  Sterimol/B1: 3.65627  Sterimol/B2: 3.65725  Sterimol/B3: 4.48175
  Sterimol/B4: 5.14882  Sterimol/L: 22.047 
 
 Surface and Volume Properties
  Accessible surface: 666.792  Positive charged surface: 340.556  Negative charged surface: 315.165  Volume: 354.75
  Hydrophobic surface: 546.713  Hydrophilic surface: 120.079
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.