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COMGENEX-ZINC04357378

 MMsINC code: MMs01132274
Type: Neutral
Formula: C18H25N2+
SMILES:   [NH+](Cc1n(ccc1)Cc1ccc(cc1)C)(CC)C1CC1
InChI:   InChI=1/C18H24N2/c1-3-19(17-10-11-17)14-18-5-4-12-20(18)13-16-8-6-15(2)7-9-16/h4-9,12,17H,3,10-11,13-14H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.3381 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.412 g/mol  logS: -2.8435  SlogP: 2.94482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.405944  Sterimol/B1: 2.2353  Sterimol/B2: 2.77891  Sterimol/B3: 6.75915
  Sterimol/B4: 7.69114  Sterimol/L: 12.4445 
 
 Surface and Volume Properties
  Accessible surface: 512.973  Positive charged surface: 351.219  Negative charged surface: 161.754  Volume: 305.25
  Hydrophobic surface: 429.471  Hydrophilic surface: 83.502
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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


MMs01132275
COMGENEX-ZINC04357378