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NCID-ZINC01560487

 MMsINC code: MMs02222882
Type: Neutral
Formula: C22H25N3+2
SMILES:   [NH+](CCC[n+]1c2c(c3cc(N)c4c(c3c1)cccc4)cccc2)(C)C
InChI:   InChI=1/C22H23N3/c1-24(2)12-7-13-25-15-20-16-8-3-4-9-17(16)21(23)14-19(20)18-10-5-6-11-22(18)25/h3-6,8-11,14-15,23H,7,12-13H2,1-2H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.463 g/mol  logS: -5.39495  SlogP: 2.8169  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0542852  Sterimol/B1: 3.66945  Sterimol/B2: 3.70408  Sterimol/B3: 4.27316
  Sterimol/B4: 8.96572  Sterimol/L: 16.0086 
 
 Surface and Volume Properties
  Accessible surface: 610.968  Positive charged surface: 428.726  Negative charged surface: 154.918  Volume: 352.625
  Hydrophobic surface: 478.829  Hydrophilic surface: 132.139
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 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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Ions/Tautomers related molecules


MMs02222883
NCID-ZINC01560487