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NCID-ZINC04522639

 MMsINC code: MMs02389296
Type: Neutral
Formula: C29H34ClN3O2
SMILES:   Clc1cc2nc3c(cc(OC)cc3)c(Nc3cc(CN(CCCC)CCCC)c(O)cc3)c2cc1
InChI:   InChI=1/C29H34ClN3O2/c1-4-6-14-33(15-7-5-2)19-20-16-22(9-13-28(20)34)31-29-24-11-8-21(30)17-27(24)32-26-12-10-23(35-3)18-25(26)29/h8-13,16-18,34H,4-7,14-15,19H2,1-3H3,(H,31,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 492.063 g/mol  logS: -7.82299  SlogP: 8.1678  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0591831  Sterimol/B1: 3.1346  Sterimol/B2: 3.67708  Sterimol/B3: 4.75834
  Sterimol/B4: 11.7119  Sterimol/L: 18.5195 
 
 Surface and Volume Properties
  Accessible surface: 833.476  Positive charged surface: 545.005  Negative charged surface: 282.766  Volume: 489.375
  Hydrophobic surface: 701.919  Hydrophilic surface: 131.557
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02389297
NCID-ZINC04522639