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PUBCHEM-ZINC06078015

 MMsINC code: MMs03530902
Type: Neutral
Formula: C15H25N6O3+
SMILES:   O=C1NC(=O)N(C=2NC(=[N+]3CCN(CC3)C)N(C1=2)CCOCC)C
InChI:   InChI=1/C15H24N6O3/c1-4-24-10-9-21-11-12(19(3)15(23)17-13(11)22)16-14(21)20-7-5-18(2)6-8-20/h4-10H2,1-3H3,(H,17,22,23)/p+1

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Potential Energy
Epot(MMFF94)=44.5553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.404 g/mol  logS: -1.26498  SlogP: -1.4073  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.226246  Sterimol/B1: 2.10105  Sterimol/B2: 2.48033  Sterimol/B3: 6.1901
  Sterimol/B4: 8.90467  Sterimol/L: 14.4734 
 
 Surface and Volume Properties
  Accessible surface: 566.881  Positive charged surface: 488.578  Negative charged surface: 78.3026  Volume: 319.75
  Hydrophobic surface: 408.554  Hydrophilic surface: 158.327
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 3
  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


MMs03530903
PUBCHEM-ZINC06078015