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PUBCHEM-ZINC05386445

 MMsINC code: MMs03254984
Type: Neutral
Formula: C18H32N4O3
SMILES:   O1CCN(CC1)CCCCCCCCCCCn1ccnc1[N+](=O)[O-]
InChI:   InChI=1/C18H32N4O3/c23-22(24)18-19-10-13-21(18)12-9-7-5-3-1-2-4-6-8-11-20-14-16-25-17-15-20/h10,13H,1-9,11-12,14-17H2

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Potential Energy
Epot(MMFF94)=66.4097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.479 g/mol  logS: -4.84763  SlogP: 3.9008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0242349  Sterimol/B1: 2.75332  Sterimol/B2: 3.55702  Sterimol/B3: 4.28896
  Sterimol/B4: 5.39297  Sterimol/L: 23.6017 
 
 Surface and Volume Properties
  Accessible surface: 698.357  Positive charged surface: 546.581  Negative charged surface: 151.777  Volume: 362.375
  Hydrophobic surface: 564.041  Hydrophilic surface: 134.316
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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


MMs03254985
PUBCHEM-ZINC05386445