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IBS-ZINC05343188

 MMsINC code: MMs01940505
Type: Neutral
Formula: C21H20ClN3O3
SMILES:   Clc1cc(-c2n[nH]c3c2C(N(CCO)C3=O)c2ccc(cc2)C)c(O)cc1C
InChI:   InChI=1/C21H20ClN3O3/c1-11-3-5-13(6-4-11)20-17-18(14-10-15(22)12(2)9-16(14)27)23-24-19(17)21(28)25(20)7-8-26/h3-6,9-10,20,26-27H,7-8H2,1-2H3,(H,23,24)/t20-/m0/s1

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Potential Energy
Epot(MMFF94)=110.019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.862 g/mol  logS: -5.10365  SlogP: 3.68554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.197824  Sterimol/B1: 2.15288  Sterimol/B2: 2.92588  Sterimol/B3: 5.65224
  Sterimol/B4: 10.0371  Sterimol/L: 14.6948 
 
 Surface and Volume Properties
  Accessible surface: 613.616  Positive charged surface: 378.569  Negative charged surface: 235.048  Volume: 359.25
  Hydrophobic surface: 432.405  Hydrophilic surface: 181.211
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.