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PUBCHEM-ZINC06904584

 MMsINC code: MMs03895339
Type: Ionized
Formula: C17H32N5O2+
SMILES:   O=C(NC1[N-]C(NC(=O)C2[NH2+]CCCC2)CCC1)C1[NH2+]CCCC1
InChI:   InChI=1/C17H30N5O2/c23-16(12-6-1-3-10-18-12)21-14-8-5-9-15(20-14)22-17(24)13-7-2-4-11-19-13/h12-15,18-19H,1-11H2,(H,21,23)(H,22,24)/q-1/p+2/t12-,13-,14-,15-/m0/s1

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Potential Energy
Epot(MMFF94)=-24.5703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.476 g/mol  logS: -1.23602  SlogP: -1.3396  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0773208  Sterimol/B1: 2.27287  Sterimol/B2: 3.57051  Sterimol/B3: 3.91059
  Sterimol/B4: 8.9313  Sterimol/L: 16.546 
 
 Surface and Volume Properties
  Accessible surface: 627.981  Positive charged surface: 520.649  Negative charged surface: 107.332  Volume: 343.75
  Hydrophobic surface: 476.703  Hydrophilic surface: 151.278
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 1  Basic groups: 2
  Chiral centers: 4
 
 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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MMs03895338
PUBCHEM-ZINC06904584