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ENAMINE-ZINC05211623

 MMsINC code: MMs01597881
Type: Neutral
Formula: C19H22ClN3O3
SMILES:   Clc1n(nc(C)c1C(OC(C(=O)NC1CCCC1)C)=O)-c1ccccc1
InChI:   InChI=1/C19H22ClN3O3/c1-12-16(17(20)23(22-12)15-10-4-3-5-11-15)19(25)26-13(2)18(24)21-14-8-6-7-9-14/h3-5,10-11,13-14H,6-9H2,1-2H3,(H,21,24)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=87.6177 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.856 g/mol  logS: -4.73516  SlogP: 3.43822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.032822  Sterimol/B1: 2.18284  Sterimol/B2: 2.94653  Sterimol/B3: 4.41613
  Sterimol/B4: 8.73946  Sterimol/L: 19.4191 
 
 Surface and Volume Properties
  Accessible surface: 648.89  Positive charged surface: 364.871  Negative charged surface: 284.019  Volume: 351.375
  Hydrophobic surface: 553.074  Hydrophilic surface: 95.816
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.