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NCID-ZINC01614495

 MMsINC code: MMs02264324
Type: Neutral
Formula: C7H20N4+2
SMILES:   [NH+](CCNC(=[NH2+])N)(CC)CC
InChI:   InChI=1/C7H18N4/c1-3-11(4-2)6-5-10-7(8)9/h3-6H2,1-2H3,(H4,8,9,10)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-31.4336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.265 g/mol  logS: -0.41461  SlogP: -3.4255  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104463  Sterimol/B1: 3.26575  Sterimol/B2: 3.30312  Sterimol/B3: 4.24476
  Sterimol/B4: 4.55471  Sterimol/L: 12.0752 
 
 Surface and Volume Properties
  Accessible surface: 412.683  Positive charged surface: 347.78  Negative charged surface: 64.9029  Volume: 184.125
  Hydrophobic surface: 201.694  Hydrophilic surface: 210.989
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 4
  Chiral centers: 0
 
 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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Ions/Tautomers related molecules


MMs02264325
NCID-ZINC01614495