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CHEMDIV-ZINC02464949

 MMsINC code: MMs00877930
Type: Neutral
Formula: C19H24N3+
SMILES:   [nH+]1c2cc(NCc3ccc(cc3)CC)ccc2n(c1)C(C)C
InChI:   InChI=1/C19H23N3/c1-4-15-5-7-16(8-6-15)12-20-17-9-10-19-18(11-17)21-13-22(19)14(2)3/h5-11,13-14,20H,4,12H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.1945 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.422 g/mol  logS: -4.88212  SlogP: 4.57267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0386361  Sterimol/B1: 3.25085  Sterimol/B2: 3.63913  Sterimol/B3: 3.64695
  Sterimol/B4: 4.9018  Sterimol/L: 19.7028 
 
 Surface and Volume Properties
  Accessible surface: 607.037  Positive charged surface: 429.112  Negative charged surface: 177.925  Volume: 321.375
  Hydrophobic surface: 471.277  Hydrophilic surface: 135.76
 
 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


MMs00877931
CHEMDIV-ZINC02464949