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ENAMINE-ZINC04205174

 MMsINC code: MMs01533541
Type: Neutral
Formula: C9H15N2+
SMILES:   [NH2+]1CCCC1c1n(ccc1)C
InChI:   InChI=1/C9H14N2/c1-11-7-3-5-9(11)8-4-2-6-10-8/h3,5,7-8,10H,2,4,6H2,1H3/p+1/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.89212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 151.233 g/mol  logS: -0.14352  SlogP: 0.8781  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16482  Sterimol/B1: 1.97397  Sterimol/B2: 3.12272  Sterimol/B3: 3.59634
  Sterimol/B4: 6.00089  Sterimol/L: 10.5908 
 
 Surface and Volume Properties
  Accessible surface: 364.088  Positive charged surface: 286.931  Negative charged surface: 77.1578  Volume: 168.75
  Hydrophobic surface: 295.372  Hydrophilic surface: 68.716
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01533542
ENAMINE-ZINC04205174