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IBS-ZINC02357219

 MMsINC code: MMs01842143
Type: Neutral
Formula: C27H24ClN3O4
SMILES:   Clc1ccc(cc1)C1N(CCc2cc(OC)c(OC)cc2)C(=O)c2n[nH]c(c12)-c1cccc
c1O
InChI:   InChI=1/C27H24ClN3O4/c1-34-21-12-7-16(15-22(21)35-2)13-14-31-26(17-8-10-18(28)11-9-17)23-24(29-30-25(23)27(31)33)19-5-3-4-6-20(19)32/h3-12,15,26,32H,13-14H2,1-2H3,(H,29,30)/t26-/m1/s1

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Potential Energy
Epot(MMFF94)=168.909 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: 0.0834734  Sterimol/B1: 3.27228  Sterimol/B2: 3.56849  Sterimol/B3: 6.25756
  Sterimol/B4: 7.99107  Sterimol/L: 18.8148 
 
 Surface and Volume Properties
  Accessible surface: 755.02  Positive charged surface: 474.774  Negative charged surface: 280.246  Volume: 449.875
  Hydrophobic surface: 590.98  Hydrophilic surface: 164.04
 
 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.