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IBS-ZINC02324053

 MMsINC code: MMs01832391
Type: Neutral
Formula: C21H20ClN3O3
SMILES:   Clc1ccc(cc1)C1N(CCCOC)C(=O)c2n[nH]c(c12)-c1ccccc1O
InChI:   InChI=1/C21H20ClN3O3/c1-28-12-4-11-25-20(13-7-9-14(22)10-8-13)17-18(23-24-19(17)21(25)27)15-5-2-3-6-16(15)26/h2-3,5-10,20,26H,4,11-12H2,1H3,(H,23,24)/t20-/m0/s1

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Potential Energy
Epot(MMFF94)=115.11 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.862 g/mol  logS: -5.01621  SlogP: 4.1129  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165448  Sterimol/B1: 2.48761  Sterimol/B2: 4.19317  Sterimol/B3: 6.23386
  Sterimol/B4: 7.96243  Sterimol/L: 16.4318 
 
 Surface and Volume Properties
  Accessible surface: 635.055  Positive charged surface: 397.282  Negative charged surface: 237.773  Volume: 365.25
  Hydrophobic surface: 498.525  Hydrophilic surface: 136.53
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.