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CHEMDIV-ZINC00423336

 MMsINC code: MMs00850306
Type: Neutral
Formula: C18H22N3+
SMILES:   [nH+]1c2cc(NCc3ccc(cc3)CC)ccc2n(c1)CC
InChI:   InChI=1/C18H21N3/c1-3-14-5-7-15(8-6-14)12-19-16-9-10-18-17(11-16)20-13-21(18)4-2/h5-11,13,19H,3-4,12H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.2324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.395 g/mol  logS: -4.55491  SlogP: 4.18257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0358536  Sterimol/B1: 3.07042  Sterimol/B2: 3.60788  Sterimol/B3: 3.83273
  Sterimol/B4: 4.99224  Sterimol/L: 19.3189 
 
 Surface and Volume Properties
  Accessible surface: 581.625  Positive charged surface: 422.518  Negative charged surface: 159.107  Volume: 304
  Hydrophobic surface: 447.421  Hydrophilic surface: 134.204
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  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


MMs00850307
CHEMDIV-ZINC00423336