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PUBCHEM-ZINC05115606

 MMsINC code: MMs03203478
Type: Ionized
Formula: C16H24N6O3+2
SMILES:   O(C(=O)C(\N=C(/O)\c1nc(ccc1)CNCC[NH3+])Cc1[nH+]c[nH]c1)C
InChI:   InChI=1/C16H22N6O3/c1-25-16(24)14(7-12-9-19-10-20-12)22-15(23)13-4-2-3-11(21-13)8-18-6-5-17/h2-4,9-10,14,18H,5-8,17H2,1H3,(H,19,20)(H,22,23)/p+2/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=67.7583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.407 g/mol  logS: -0.87451  SlogP: -1.08943  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164195  Sterimol/B1: 2.26197  Sterimol/B2: 2.37446  Sterimol/B3: 8.03701
  Sterimol/B4: 9.2831  Sterimol/L: 16.6872 
 
 Surface and Volume Properties
  Accessible surface: 666.643  Positive charged surface: 558.903  Negative charged surface: 107.74  Volume: 335.625
  Hydrophobic surface: 383.776  Hydrophilic surface: 282.867
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 3
  Chiral centers: 1
 
 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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Parent related molecule:


MMs03203477
PUBCHEM-ZINC05115606