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IBS-ZINC02211006

 MMsINC code: MMs01804010
Type: Neutral
Formula: C22H18ClN3O3
SMILES:   Clc1ccccc1C(=O)Nc1nc2CC(CC(=O)c2cn1)c1ccc(OC)cc1
InChI:   InChI=1/C22H18ClN3O3/c1-29-15-8-6-13(7-9-15)14-10-19-17(20(27)11-14)12-24-22(25-19)26-21(28)16-4-2-3-5-18(16)23/h2-9,12,14H,10-11H2,1H3,(H,24,25,26,28)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=88.2521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.857 g/mol  logS: -5.87169  SlogP: 4.30357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0296287  Sterimol/B1: 2.29488  Sterimol/B2: 2.94989  Sterimol/B3: 4.91281
  Sterimol/B4: 8.02547  Sterimol/L: 21.0326 
 
 Surface and Volume Properties
  Accessible surface: 669.632  Positive charged surface: 401.849  Negative charged surface: 267.782  Volume: 368.25
  Hydrophobic surface: 553.81  Hydrophilic surface: 115.822
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.