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BACHEM-ZINC04899557

 MMsINC code: MMs00485030
Type: Ionized
Formula: C16H29N6O4+
SMILES:   O=C(N1CCCC1C(=O)[O-])C1N(CCC1)C(=O)C([NH3+])CCCNC(=[NH2+])N
InChI:   InChI=1/C16H28N6O4/c17-10(4-1-7-20-16(18)19)13(23)21-8-2-5-11(21)14(24)22-9-3-6-12(22)15(25)26/h10-12H,1-9,17H2,(H,25,26)(H4,18,19,20)/p+1/t10-,11-,12-/m0/s1

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Potential Energy
Epot(MMFF94)=7.00497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.446 g/mol  logS: -1.45141  SlogP: -5.2276  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103872  Sterimol/B1: 3.14314  Sterimol/B2: 5.26254  Sterimol/B3: 5.42456
  Sterimol/B4: 6.08422  Sterimol/L: 18.3236 
 
 Surface and Volume Properties
  Accessible surface: 646.231  Positive charged surface: 497.163  Negative charged surface: 149.068  Volume: 351.25
  Hydrophobic surface: 324.037  Hydrophilic surface: 322.194
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 4
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Parent related molecule:


MMs00485029
BACHEM-ZINC04899557