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NCID-ZINC01630521

 MMsINC code: MMs02275727
Type: Neutral
Formula: C14H17N2+
SMILES:   [NH+]12C(CCC1)c1[nH]c3c(c1CC2)cccc3
InChI:   InChI=1/C14H16N2/c1-2-5-12-10(4-1)11-7-9-16-8-3-6-13(16)14(11)15-12/h1-2,4-5,13,15H,3,6-9H2/p+1/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.5489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.304 g/mol  logS: -2.41101  SlogP: 1.53927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.048167  Sterimol/B1: 2.50423  Sterimol/B2: 3.24555  Sterimol/B3: 3.71946
  Sterimol/B4: 4.73136  Sterimol/L: 12.7577 
 
 Surface and Volume Properties
  Accessible surface: 428.766  Positive charged surface: 316.293  Negative charged surface: 106.911  Volume: 223.25
  Hydrophobic surface: 382.078  Hydrophilic surface: 46.688
 
 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


MMs02275728
NCID-ZINC01630521