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NCID-ZINC04973197

 MMsINC code: MMs02422107
Type: Neutral
Formula: C10H19N2O+
SMILES:   O=C1NCC2[N+](C(C1)CCC2)(C)C
InChI:   InChI=1/C10H18N2O/c1-12(2)8-4-3-5-9(12)7-11-10(13)6-8/h8-9H,3-7H2,1-2H3/p+1/t8-,9+/m1/s1

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Potential Energy
Epot(MMFF94)=178.997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.275 g/mol  logS: -0.31553  SlogP: 0.5038  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.653904  Sterimol/B1: 2.60843  Sterimol/B2: 3.93561  Sterimol/B3: 3.9749
  Sterimol/B4: 4.68068  Sterimol/L: 8.83587 
 
 Surface and Volume Properties
  Accessible surface: 344.059  Positive charged surface: 282.748  Negative charged surface: 61.3105  Volume: 184.375
  Hydrophobic surface: 254.192  Hydrophilic surface: 89.867
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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: no related molecules available.