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IBS-ZINC02232778

 MMsINC code: MMs01810888
Type: Neutral
Formula: C27H24ClN3O4
SMILES:   Clc1cc(ccc1)C1N(CCc2cc(OC)c(OC)cc2)C(=O)c2n[nH]c(c12)-c1cccc
c1O
InChI:   InChI=1/C27H24ClN3O4/c1-34-21-11-10-16(14-22(21)35-2)12-13-31-26(17-6-5-7-18(28)15-17)23-24(29-30-25(23)27(31)33)19-8-3-4-9-20(19)32/h3-11,14-15,26,32H,12-13H2,1-2H3,(H,29,30)/t26-/m1/s1

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Potential Energy
Epot(MMFF94)=168.187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 489.959 g/mol  logS: -6.60193  SlogP: 5.33627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0851612  Sterimol/B1: 2.79932  Sterimol/B2: 3.31754  Sterimol/B3: 7.13014
  Sterimol/B4: 8.01145  Sterimol/L: 18.8151 
 
 Surface and Volume Properties
  Accessible surface: 748.479  Positive charged surface: 475.205  Negative charged surface: 273.274  Volume: 449.375
  Hydrophobic surface: 587.199  Hydrophilic surface: 161.28
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.