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PUBCHEM-ZINC01847883

 MMsINC code: MMs02824692
Type: Neutral
Formula: C10H25N3
SMILES:   N(CCNCC)(CCNCC)CC
InChI:   InChI=1/C10H25N3/c1-4-11-7-9-13(6-3)10-8-12-5-2/h11-12H,4-10H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.0954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.331 g/mol  logS: -0.00394  SlogP: 0.5273  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0531216  Sterimol/B1: 2.45672  Sterimol/B2: 3.03194  Sterimol/B3: 3.08491
  Sterimol/B4: 7.89823  Sterimol/L: 15.3389 
 
 Surface and Volume Properties
  Accessible surface: 492.096  Positive charged surface: 411.775  Negative charged surface: 80.3209  Volume: 227.875
  Hydrophobic surface: 383.952  Hydrophilic surface: 108.144
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02824693
PUBCHEM-ZINC01847883