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PUBCHEM-ZINC00387541

 MMsINC code: MMs02670768
Type: Neutral
Formula: C19H23N2+
SMILES:   [N+]12(CCN(CC1)CC2)C(c1ccccc1)c1ccccc1
InChI:   InChI=1/C19H23N2/c1-3-7-17(8-4-1)19(18-9-5-2-6-10-18)21-14-11-20(12-15-21)13-16-21/h1-10,19H,11-16H2/q+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=381.543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.407 g/mol  logS: -3.08942  SlogP: 3.0175  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.235283  Sterimol/B1: 2.4503  Sterimol/B2: 3.15295  Sterimol/B3: 4.32438
  Sterimol/B4: 9.09104  Sterimol/L: 11.2579 
 
 Surface and Volume Properties
  Accessible surface: 484.023  Positive charged surface: 341.336  Negative charged surface: 142.687  Volume: 286.625
  Hydrophobic surface: 464.099  Hydrophilic surface: 19.924
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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


MMs02670769
PUBCHEM-ZINC00387541