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ENAMINE-ZINC01718388

 MMsINC code: MMs01243607
Type: Neutral
Formula: C10H13N2+
SMILES:   [NH+]=1CCCNC=1c1ccccc1
InChI:   InChI=1/C10H12N2/c1-2-5-9(6-3-1)10-11-7-4-8-12-10/h1-3,5-6H,4,7-8H2,(H,11,12)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-0.903053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.228 g/mol  logS: -1.952  SlogP: -0.4929  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0820109  Sterimol/B1: 2.77318  Sterimol/B2: 3.26948  Sterimol/B3: 3.46004
  Sterimol/B4: 3.53308  Sterimol/L: 12.1274 
 
 Surface and Volume Properties
  Accessible surface: 372.512  Positive charged surface: 280.076  Negative charged surface: 92.4364  Volume: 172.875
  Hydrophobic surface: 310.38  Hydrophilic surface: 62.132
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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


MMs01243608
ENAMINE-ZINC01718388