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NCID-ZINC05181260

 MMsINC code: MMs02446424
Type: Ionized
Formula: C11H25N7O4+2
SMILES:   OCC([NH3+])C(=O)NCC(=O)NC(CCCNC(=[NH2+])N)C(=O)N
InChI:   InChI=1/C11H23N7O4/c12-6(5-19)10(22)17-4-8(20)18-7(9(13)21)2-1-3-16-11(14)15/h6-7,19H,1-5,12H2,(H2,13,21)(H,17,22)(H,18,20)(H4,14,15,16)/p+2/t6-,7+/m0/s1

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Potential Energy
Epot(MMFF94)=-30.6638 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.366 g/mol  logS: -0.37836  SlogP: -6.8809  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0347677  Sterimol/B1: 2.98249  Sterimol/B2: 3.14881  Sterimol/B3: 3.15026
  Sterimol/B4: 8.26575  Sterimol/L: 17.771 
 
 Surface and Volume Properties
  Accessible surface: 618.902  Positive charged surface: 486.415  Negative charged surface: 132.487  Volume: 297.625
  Hydrophobic surface: 185.86  Hydrophilic surface: 433.042
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 4
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Parent related molecule:


MMs02446423
NCID-ZINC05181260