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PUBCHEM-ZINC03872639

 MMsINC code: MMs03081377
Type: Ionized
Formula: C12H36N7+5
SMILES:   [NH2+](CC([NH3+])CCCNC(=[NH2+])N)CCC[NH2+]CCC[NH3+]
InChI:   InChI=1/C12H31N7/c13-5-2-6-17-7-3-8-18-10-11(14)4-1-9-19-12(15)16/h11,17-18H,1-10,13-14H2,(H4,15,16,19)/p+5/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.4065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.469 g/mol  logS: 0.48719  SlogP: -6.8106  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0202678  Sterimol/B1: 2.95091  Sterimol/B2: 3.46457  Sterimol/B3: 3.67585
  Sterimol/B4: 4.01424  Sterimol/L: 24.0011 
 
 Surface and Volume Properties
  Accessible surface: 659.192  Positive charged surface: 621.194  Negative charged surface: 37.9976  Volume: 316.875
  Hydrophobic surface: 304.592  Hydrophilic surface: 354.6
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 7
  Chiral centers: 1
 
 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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Parent related molecule:


MMs03081376
PUBCHEM-ZINC03872639