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ENAMINE-ZINC03189276

 MMsINC code: MMs01300551
Type: Neutral
Formula: C10H19N2+
SMILES:   [NH+]=1CCCC=1NC1CCCCC1
InChI:   InChI=1/C10H18N2/c1-2-5-9(6-3-1)12-10-7-4-8-11-10/h9H,1-8H2,(H,11,12)/p+1

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Potential Energy
Epot(MMFF94)=-2.94787 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.276 g/mol  logS: -1.53716  SlogP: 0.1816  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100599  Sterimol/B1: 3.09423  Sterimol/B2: 3.34189  Sterimol/B3: 3.44632
  Sterimol/B4: 3.81275  Sterimol/L: 12.5425 
 
 Surface and Volume Properties
  Accessible surface: 396.02  Positive charged surface: 346.67  Negative charged surface: 49.3501  Volume: 189.5
  Hydrophobic surface: 348.412  Hydrophilic surface: 47.608
 
 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


MMs01300552
ENAMINE-ZINC03189276