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NCID-ZINC03995661

 MMsINC code: MMs02382455
Type: Neutral
Formula: C12H30N6+2
SMILES:   [NH2+]=C(NCCCCCCCCCCNC(=[NH2+])N)N
InChI:   InChI=1/C12H28N6/c13-11(14)17-9-7-5-3-1-2-4-6-8-10-18-12(15)16/h1-10H2,(H4,13,14,17)(H4,15,16,18)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-134.724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.414 g/mol  logS: -3.0508  SlogP: -2.566  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00927011  Sterimol/B1: 2.38229  Sterimol/B2: 2.38328  Sterimol/B3: 2.85158
  Sterimol/B4: 3.68488  Sterimol/L: 22.8959 
 
 Surface and Volume Properties
  Accessible surface: 606.871  Positive charged surface: 534.512  Negative charged surface: 72.3587  Volume: 292.125
  Hydrophobic surface: 311.797  Hydrophilic surface: 295.074
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 6
  Chiral centers: 0
 
 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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Ions/Tautomers related molecules


MMs02382456
NCID-ZINC03995661