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PUBCHEM-ZINC05955209

 MMsINC code: MMs03458951
Type: Neutral
Formula: C25H36ClN3O+2
SMILES:   Clc1cc2[n+](c3c(cc(OC)cc3)c(NC(CCC[N+](CC)(CC)C)C)c2cc1)C
InChI:   InChI=1/C25H35ClN3O/c1-7-29(5,8-2)15-9-10-18(3)27-25-21-13-11-19(26)16-24(21)28(4)23-14-12-20(30-6)17-22(23)25/h11-14,16-18H,7-10,15H2,1-6H3/q+1/p+1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=211.621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.036 g/mol  logS: -5.42353  SlogP: 5.9057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0729615  Sterimol/B1: 2.83018  Sterimol/B2: 5.1466  Sterimol/B3: 5.60774
  Sterimol/B4: 6.57649  Sterimol/L: 18.5881 
 
 Surface and Volume Properties
  Accessible surface: 694.513  Positive charged surface: 488.778  Negative charged surface: 199.1  Volume: 437.875
  Hydrophobic surface: 565.756  Hydrophilic surface: 128.757
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 3
  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: 1
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Ions/Tautomers related molecules: no related molecules available.