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PUBCHEM-ZINC06044956

 MMsINC code: MMs03511416
Type: Ionized
Formula: C23H26N3+
SMILES:   [NH+]1(CCNCC1)C(c1ncccc1C)c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C23H25N3/c1-18-6-5-13-25-22(18)23(26-16-14-24-15-17-26)21-11-9-20(10-12-21)19-7-3-2-4-8-19/h2-13,23-24H,14-17H2,1H3/p+1/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.799 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.482 g/mol  logS: -4.39725  SlogP: 2.73002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128964  Sterimol/B1: 2.41374  Sterimol/B2: 3.17945  Sterimol/B3: 5.98978
  Sterimol/B4: 9.03165  Sterimol/L: 16.4954 
 
 Surface and Volume Properties
  Accessible surface: 624.085  Positive charged surface: 441.08  Negative charged surface: 178.457  Volume: 370.75
  Hydrophobic surface: 582.696  Hydrophilic surface: 41.389
 
 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:


MMs03511415
PUBCHEM-ZINC06044956