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OTAVA-ZINC01984497

MMsINC code: MMs02577443

Type: Neutral
Formula: C22H19ClN2O3
SMILES:   Clc1ccccc1NC(=O)c1ccc(OC(C(=O)Nc2ccccc2)C)cc1
InChI:   InChI=1/C22H19ClN2O3/c1-15(21(26)24-17-7-3-2-4-8-17)28-18-13-11-16(12-14-18)22(27)25-20-10-6-5-9-19(20)23/h2-15H,1H3,(H,24,26)(H,25,27)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=129.493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.858 g/mol  logS: -6.46318  SlogP: 4.9983  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0298444  Sterimol/B1: 2.14034  Sterimol/B2: 4.28961  Sterimol/B3: 5.27055
  Sterimol/B4: 5.47485  Sterimol/L: 22.3363 
 
 Surface and Volume Properties
  Accessible surface: 676.459  Positive charged surface: 336.324  Negative charged surface: 340.136  Volume: 367.25
  Hydrophobic surface: 581.803  Hydrophilic surface: 94.656
 
 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.