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IBS-ZINC02209660

 MMsINC code: MMs01803648
Type: Neutral
Formula: C26H22ClN3O3
SMILES:   Clc1ccc(cc1)C1N(CCc2ccc(OC)cc2)C(=O)c2n[nH]c(c12)-c1ccccc1O
InChI:   InChI=1/C26H22ClN3O3/c1-33-19-12-6-16(7-13-19)14-15-30-25(17-8-10-18(27)11-9-17)22-23(28-29-24(22)26(30)32)20-4-2-3-5-21(20)31/h2-13,25,31H,14-15H2,1H3,(H,28,29)/t25-/m1/s1

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Potential Energy
Epot(MMFF94)=149.45 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 459.933 g/mol  logS: -6.55155  SlogP: 5.32767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0800191  Sterimol/B1: 3.8075  Sterimol/B2: 5.08941  Sterimol/B3: 5.38039
  Sterimol/B4: 6.60835  Sterimol/L: 19.5769 
 
 Surface and Volume Properties
  Accessible surface: 713.476  Positive charged surface: 413.208  Negative charged surface: 300.268  Volume: 422.875
  Hydrophobic surface: 557.807  Hydrophilic surface: 155.669
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.