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NCID-ZINC04429030

 MMsINC code: MMs02387196
Type: Neutral
Formula: C28H31Cl2N3O
SMILES:   Clc1ccc(cc1)C(Nc1c2cc(OC)ccc2nc2c1ccc(Cl)c2)CCCN(CC)CC
InChI:   InChI=1/C28H31Cl2N3O/c1-4-33(5-2)16-6-7-25(19-8-10-20(29)11-9-19)32-28-23-14-12-21(30)17-27(23)31-26-15-13-22(34-3)18-24(26)28/h8-15,17-18,25H,4-7,16H2,1-3H3,(H,31,32)/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=177.873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 496.482 g/mol  logS: -7.85927  SlogP: 8.0741  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184374  Sterimol/B1: 4.8707  Sterimol/B2: 5.3702  Sterimol/B3: 5.52884
  Sterimol/B4: 8.76159  Sterimol/L: 17.4901 
 
 Surface and Volume Properties
  Accessible surface: 791.056  Positive charged surface: 462.629  Negative charged surface: 322.925  Volume: 476.375
  Hydrophobic surface: 701.777  Hydrophilic surface: 89.279
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs02387197
NCID-ZINC04429030