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NCID-ZINC04416436

 MMsINC code: MMs02386241
Type: Ionized
Formula: C28H33ClN3O+
SMILES:   Clc1cc2nc3c(cc(OC)cc3)c(NCC(CC[NH+](CC)CC)c3ccccc3)c2cc1
InChI:   InChI=1/C28H32ClN3O/c1-4-32(5-2)16-15-21(20-9-7-6-8-10-20)19-30-28-24-13-11-22(29)17-27(24)31-26-14-12-23(33-3)18-25(26)28/h6-14,17-18,21H,4-5,15-16,19H2,1-3H3,(H,30,31)/p+1/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 463.045 g/mol  logS: -6.83485  SlogP: 5.5605  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135055  Sterimol/B1: 4.97482  Sterimol/B2: 5.72177  Sterimol/B3: 6.57423
  Sterimol/B4: 9.20658  Sterimol/L: 16.5657 
 
 Surface and Volume Properties
  Accessible surface: 791.628  Positive charged surface: 516.261  Negative charged surface: 266.437  Volume: 476.125
  Hydrophobic surface: 694.749  Hydrophilic surface: 96.879
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02386240
NCID-ZINC04416436