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BACHEM-ZINC04899789

 MMsINC code: MMs00485331
Type: Ionized
Formula: C11H22N5O3+
SMILES:   O=C(NC(CCCNC(=[NH2+])N)C(=O)[O-])C1[NH2+]CCC1
InChI:   InChI=1/C11H21N5O3/c12-11(13)15-6-2-4-8(10(18)19)16-9(17)7-3-1-5-14-7/h7-8,14H,1-6H2,(H,16,17)(H,18,19)(H4,12,13,15)/p+1/t7-,8-/m0/s1

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Potential Energy
Epot(MMFF94)=-32.5237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.329 g/mol  logS: -1.01402  SlogP: -5.6095  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0622668  Sterimol/B1: 2.54229  Sterimol/B2: 4.02712  Sterimol/B3: 4.5587
  Sterimol/B4: 6.07141  Sterimol/L: 15.8036 
 
 Surface and Volume Properties
  Accessible surface: 530.007  Positive charged surface: 410.692  Negative charged surface: 119.314  Volume: 260.875
  Hydrophobic surface: 228.406  Hydrophilic surface: 301.601
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 4
  Chiral centers: 2
 
 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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MMs00485330
BACHEM-ZINC04899789