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SIAL-ZINC02564829

 MMsINC code: MMs03914548
Type: Neutral
Formula: C8H21N3
SMILES:   N(CCCNC)CCCNC
InChI:   InChI=1/C8H21N3/c1-9-5-3-7-11-8-4-6-10-2/h9-11H,3-8H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-6.05387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.277 g/mol  logS: 0.7051  SlogP: -0.205  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.024554  Sterimol/B1: 2.44575  Sterimol/B2: 2.55221  Sterimol/B3: 2.76386
  Sterimol/B4: 3.11734  Sterimol/L: 16.9569 
 
 Surface and Volume Properties
  Accessible surface: 446.263  Positive charged surface: 420.077  Negative charged surface: 26.1863  Volume: 194.375
  Hydrophobic surface: 376.028  Hydrophilic surface: 70.235
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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


MMs03914549
SIAL-ZINC02564829