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ENAMINE-ZINC03181436

 MMsINC code: MMs01297788
Type: Neutral
Formula: C15H19N2+
SMILES:   [NH+]1(CCCCC1)Cc1c2ncccc2ccc1
InChI:   InChI=1/C15H18N2/c1-2-10-17(11-3-1)12-14-7-4-6-13-8-5-9-16-15(13)14/h4-9H,1-3,10-12H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.5697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.331 g/mol  logS: -2.57463  SlogP: 2.07  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124497  Sterimol/B1: 2.48167  Sterimol/B2: 3.09543  Sterimol/B3: 4.02074
  Sterimol/B4: 7.22925  Sterimol/L: 12.9427 
 
 Surface and Volume Properties
  Accessible surface: 458.376  Positive charged surface: 344.603  Negative charged surface: 109.672  Volume: 246
  Hydrophobic surface: 432.847  Hydrophilic surface: 25.529
 
 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


MMs01297789
ENAMINE-ZINC03181436