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PUBCHEM-ZINC05030050

 MMsINC code: MMs03190727
Type: Neutral
Formula: C14H24N6O4
SMILES:   O(CCNc1nc(N2CCC(CC2)C)c([N+](=O)[O-])c(n1)N)CCO
InChI:   InChI=1/C14H24N6O4/c1-10-2-5-19(6-3-10)13-11(20(22)23)12(15)17-14(18-13)16-4-8-24-9-7-21/h10,21H,2-9H2,1H3,(H3,15,16,17,18)

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Potential Energy
Epot(MMFF94)=68.0228 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.384 g/mol  logS: -2.95645  SlogP: 0.6241  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0801763  Sterimol/B1: 2.29395  Sterimol/B2: 3.57803  Sterimol/B3: 4.1285
  Sterimol/B4: 9.11882  Sterimol/L: 15.9475 
 
 Surface and Volume Properties
  Accessible surface: 628.307  Positive charged surface: 488.135  Negative charged surface: 140.172  Volume: 313.25
  Hydrophobic surface: 361.211  Hydrophilic surface: 267.096
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: no related molecules available.