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IBS-ZINC05190126

 MMsINC code: MMs01928541
Type: Neutral
Formula: C17H29N7O3
SMILES:   O1CCN(CC1)CCNc1nc(N2CC(CC(C2)C)C)c([N+](=O)[O-])c(n1)N
InChI:   InChI=1/C17H29N7O3/c1-12-9-13(2)11-23(10-12)16-14(24(25)26)15(18)20-17(21-16)19-3-4-22-5-7-27-8-6-22/h12-13H,3-11H2,1-2H3,(H3,18,19,20,21)/t12-,13-/m1/s1

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Potential Energy
Epot(MMFF94)=94.311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.465 g/mol  logS: -3.09404  SlogP: 1.1934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0660445  Sterimol/B1: 2.35549  Sterimol/B2: 2.43582  Sterimol/B3: 6.05877
  Sterimol/B4: 8.02658  Sterimol/L: 18.1262 
 
 Surface and Volume Properties
  Accessible surface: 660.102  Positive charged surface: 519.135  Negative charged surface: 140.967  Volume: 358.5
  Hydrophobic surface: 423.812  Hydrophilic surface: 236.29
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01928542
IBS-ZINC05190126