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CHEMDIV-ZINC03665813

 MMsINC code: MMs00916135
Type: Neutral
Formula: C22H18ClN3O3
SMILES:   Clc1ccccc1CNC(=O)C1(O)N(c2ccccc2)C(=O)Nc2c1cccc2
InChI:   InChI=1/C22H18ClN3O3/c23-18-12-6-4-8-15(18)14-24-20(27)22(29)17-11-5-7-13-19(17)25-21(28)26(22)16-9-2-1-3-10-16/h1-13,29H,14H2,(H,24,27)(H,25,28)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.9543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.857 g/mol  logS: -5.79664  SlogP: 4.4315  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.243051  Sterimol/B1: 2.46152  Sterimol/B2: 4.13499  Sterimol/B3: 4.65779
  Sterimol/B4: 10.8794  Sterimol/L: 14.1931 
 
 Surface and Volume Properties
  Accessible surface: 604.745  Positive charged surface: 315.966  Negative charged surface: 288.779  Volume: 366
  Hydrophobic surface: 492.256  Hydrophilic surface: 112.489
 
 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.