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IBS-ZINC04029940

 MMsINC code: MMs01876112
Type: Neutral
Formula: C17H17N2+
SMILES:   [NH2+]1CCc2c(cccc2)C1c1c2c([nH]c1)cccc2
InChI:   InChI=1/C17H16N2/c1-2-6-13-12(5-1)9-10-18-17(13)15-11-19-16-8-4-3-7-14(15)16/h1-8,11,17-19H,9-10H2/p+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.61 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.337 g/mol  logS: -3.34266  SlogP: 2.47227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171559  Sterimol/B1: 2.77096  Sterimol/B2: 3.90874  Sterimol/B3: 4.43756
  Sterimol/B4: 7.32367  Sterimol/L: 13.6169 
 
 Surface and Volume Properties
  Accessible surface: 480.507  Positive charged surface: 313.623  Negative charged surface: 164.546  Volume: 260.25
  Hydrophobic surface: 403.204  Hydrophilic surface: 77.303
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01876113
IBS-ZINC04029940