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NCID-ZINC01613668

 MMsINC code: MMs02263755
Type: Neutral
Formula: C14H19N2+
SMILES:   [NH2+](Cc1c2c(ccc1)ccnc2C)CCC
InChI:   InChI=1/C14H18N2/c1-3-8-15-10-13-6-4-5-12-7-9-16-11(2)14(12)13/h4-7,9,15H,3,8,10H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.4476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.32 g/mol  logS: -2.5631  SlogP: 2.28302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.023263  Sterimol/B1: 2.38908  Sterimol/B2: 2.38914  Sterimol/B3: 4.7719
  Sterimol/B4: 5.61521  Sterimol/L: 15.064 
 
 Surface and Volume Properties
  Accessible surface: 468.842  Positive charged surface: 329.039  Negative charged surface: 128.329  Volume: 241
  Hydrophobic surface: 411.083  Hydrophilic surface: 57.759
 
 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


MMs02263756
NCID-ZINC01613668