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NCID-ZINC06040878

 MMsINC code: MMs02519144
Type: Ionized
Formula: C12H29N6O3+3
SMILES:   O(C(=O)C(NC(=O)C([NH3+])CCCNC(=[NH2+])N)CCC[NH3+])C
InChI:   InChI=1/C12H26N6O3/c1-21-11(20)9(5-2-6-13)18-10(19)8(14)4-3-7-17-12(15)16/h8-9H,2-7,13-14H2,1H3,(H,18,19)(H4,15,16,17)/p+3/t8-,9-/m0/s1

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Potential Energy
Epot(MMFF94)=-24.315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.403 g/mol  logS: -0.60845  SlogP: -5.2796  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0474495  Sterimol/B1: 3.08366  Sterimol/B2: 4.21487  Sterimol/B3: 4.75001
  Sterimol/B4: 6.35262  Sterimol/L: 18.1594 
 
 Surface and Volume Properties
  Accessible surface: 629.605  Positive charged surface: 553.143  Negative charged surface: 76.4615  Volume: 308
  Hydrophobic surface: 277.098  Hydrophilic surface: 352.507
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 5
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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MMs02519143
NCID-ZINC06040878