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PUBCHEM-ZINC06904663

 MMsINC code: MMs03895437
Type: Ionized
Formula: C15H31N7O2+2
SMILES:   O=C(NC1NC(NC(=O)C2NCC[NH2+]C2)CCC1)C1NCC[NH2+]C1
InChI:   InChI=1/C15H29N7O2/c23-14(10-8-16-4-6-18-10)21-12-2-1-3-13(20-12)22-15(24)11-9-17-5-7-19-11/h10-13,16-20H,1-9H2,(H,21,23)(H,22,24)/p+2/t10-,11-,12-,13-/m0/s1

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Potential Energy
Epot(MMFF94)=49.155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.46 g/mol  logS: 0.46511  SlogP: -5.2851  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0669265  Sterimol/B1: 2.51098  Sterimol/B2: 2.7071  Sterimol/B3: 4.96599
  Sterimol/B4: 8.7398  Sterimol/L: 16.6467 
 
 Surface and Volume Properties
  Accessible surface: 625.933  Positive charged surface: 556.084  Negative charged surface: 69.8488  Volume: 335.25
  Hydrophobic surface: 398.84  Hydrophilic surface: 227.093
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 2
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs03895436
PUBCHEM-ZINC06904663