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IBS-ZINC05164616

 MMsINC code: MMs01926945
Type: Neutral
Formula: C15H26N6O4
SMILES:   O(CCNc1nc(N2CC(CC(C2)C)C)c([N+](=O)[O-])c(n1)N)CCO
InChI:   InChI=1/C15H26N6O4/c1-10-7-11(2)9-20(8-10)14-12(21(23)24)13(16)18-15(19-14)17-3-5-25-6-4-22/h10-11,22H,3-9H2,1-2H3,(H3,16,17,18,19)/t10-,11+

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Potential Energy
Epot(MMFF94)=72.3878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.411 g/mol  logS: -2.84477  SlogP: 0.8701  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139387  Sterimol/B1: 2.16542  Sterimol/B2: 3.59449  Sterimol/B3: 7.18276
  Sterimol/B4: 7.67849  Sterimol/L: 15.1982 
 
 Surface and Volume Properties
  Accessible surface: 657.031  Positive charged surface: 503.024  Negative charged surface: 154.007  Volume: 331
  Hydrophobic surface: 371.082  Hydrophilic surface: 285.949
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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.