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IBS-ZINC02423434

 MMsINC code: MMs01859251
Type: Neutral
Formula: C22H18ClN3O3
SMILES:   Clc1ccc(cc1)C(=O)Nc1nc2CC(CC(=O)c2cn1)c1ccc(OC)cc1
InChI:   InChI=1/C22H18ClN3O3/c1-29-17-8-4-13(5-9-17)15-10-19-18(20(27)11-15)12-24-22(25-19)26-21(28)14-2-6-16(23)7-3-14/h2-9,12,15H,10-11H2,1H3,(H,24,25,26,28)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=79.2578 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: 0.0293793  Sterimol/B1: 2.29827  Sterimol/B2: 2.82355  Sterimol/B3: 4.90518
  Sterimol/B4: 8.08306  Sterimol/L: 21.9595 
 
 Surface and Volume Properties
  Accessible surface: 670.559  Positive charged surface: 394.166  Negative charged surface: 276.393  Volume: 368.5
  Hydrophobic surface: 546.951  Hydrophilic surface: 123.608
 
 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.