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IBS-ZINC02430197

 MMsINC code: MMs01861493
Type: Neutral
Formula: C27H24ClN3O4
SMILES:   Clc1cc(-c2n[nH]c3c2C(N(CCO)C3=O)c2ccc(OCc3ccccc3)cc2)c(O)cc1
C
InChI:   InChI=1/C27H24ClN3O4/c1-16-13-22(33)20(14-21(16)28)24-23-25(30-29-24)27(34)31(11-12-32)26(23)18-7-9-19(10-8-18)35-15-17-5-3-2-4-6-17/h2-10,13-14,26,32-33H,11-12,15H2,1H3,(H,29,30)/t26-/m0/s1

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Potential Energy
Epot(MMFF94)=147.53 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 489.959 g/mol  logS: -6.44801  SlogP: 5.22252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100925  Sterimol/B1: 2.16558  Sterimol/B2: 3.53873  Sterimol/B3: 5.10013
  Sterimol/B4: 12.6468  Sterimol/L: 17.1151 
 
 Surface and Volume Properties
  Accessible surface: 735.112  Positive charged surface: 453.873  Negative charged surface: 281.238  Volume: 447
  Hydrophobic surface: 563.294  Hydrophilic surface: 171.818
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.