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IBS-ZINC02209658

 MMsINC code: MMs01803647
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-/m0/s1

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Potential Energy
Epot(MMFF94)=143.849 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: 0.097298  Sterimol/B1: 4.20094  Sterimol/B2: 4.96866  Sterimol/B3: 5.41122
  Sterimol/B4: 6.87872  Sterimol/L: 19.5317 
 
 Surface and Volume Properties
  Accessible surface: 719.142  Positive charged surface: 415.807  Negative charged surface: 303.335  Volume: 426.125
  Hydrophobic surface: 581.931  Hydrophilic surface: 137.211
 
 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.