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CHEMBRIDGE-ZINC04333498

 MMsINC code: MMs00768431
Type: Neutral
Formula: C18H29N2+
SMILES:   [NH+]1(CCCCC1CC)C\C=C\c1ccc(N(C)C)cc1
InChI:   InChI=1/C18H28N2/c1-4-17-9-5-6-14-20(17)15-7-8-16-10-12-18(13-11-16)19(2)3/h7-8,10-13,17H,4-6,9,14-15H2,1-3H3/p+1/b8-7+/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.6619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.444 g/mol  logS: -2.9483  SlogP: 2.6132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104068  Sterimol/B1: 2.05997  Sterimol/B2: 2.56082  Sterimol/B3: 6.26952
  Sterimol/B4: 7.1593  Sterimol/L: 16.1463 
 
 Surface and Volume Properties
  Accessible surface: 577.013  Positive charged surface: 464.582  Negative charged surface: 112.431  Volume: 319.25
  Hydrophobic surface: 527.523  Hydrophilic surface: 49.49
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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


MMs00768432
CHEMBRIDGE-ZINC04333498