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PUBCHEM-ZINC03876081

 MMsINC code: MMs03083218
Type: Ionized
Formula: C23H31ClN3O+
SMILES:   Clc1cc2c(nc3c(cc(OC)cc3)c2NC(CCC[NH+](CC)CC)C)cc1
InChI:   InChI=1/C23H30ClN3O/c1-5-27(6-2)13-7-8-16(3)25-23-19-14-17(24)9-11-21(19)26-22-12-10-18(28-4)15-20(22)23/h9-12,14-16H,5-8,13H2,1-4H3,(H,25,26)/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.0301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.974 g/mol  logS: -5.6599  SlogP: 4.5553  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101241  Sterimol/B1: 2.29303  Sterimol/B2: 3.47103  Sterimol/B3: 7.10715
  Sterimol/B4: 10.0139  Sterimol/L: 16.2831 
 
 Surface and Volume Properties
  Accessible surface: 705.158  Positive charged surface: 478.091  Negative charged surface: 219.755  Volume: 413.625
  Hydrophobic surface: 588.148  Hydrophilic surface: 117.01
 
 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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs03083217
PUBCHEM-ZINC03876081