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CHEMDIV-ZINC06942620

 MMsINC code: MMs01066708
Type: Neutral
Formula: C19H18ClN3O2
SMILES:   Clc1ccc(cc1)CCNC(=O)c1[nH]nc(c1)-c1ccc(OC)cc1
InChI:   InChI=1/C19H18ClN3O2/c1-25-16-8-4-14(5-9-16)17-12-18(23-22-17)19(24)21-11-10-13-2-6-15(20)7-3-13/h2-9,12H,10-11H2,1H3,(H,21,24)(H,22,23)

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Potential Energy
Epot(MMFF94)=61.7476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.825 g/mol  logS: -5.12919  SlogP: 3.71117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.020425  Sterimol/B1: 2.37838  Sterimol/B2: 3.61726  Sterimol/B3: 3.61943
  Sterimol/B4: 5.43493  Sterimol/L: 23.1354 
 
 Surface and Volume Properties
  Accessible surface: 644.275  Positive charged surface: 360.111  Negative charged surface: 284.164  Volume: 333.25
  Hydrophobic surface: 522.026  Hydrophilic surface: 122.249
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.