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PUBCHEM-ZINC05688809

 MMsINC code: MMs03349206
Type: Neutral
Formula: C9H23N3
SMILES:   N(CCCN(C)C)(CCCN)C
InChI:   InChI=1/C9H23N3/c1-11(2)7-5-9-12(3)8-4-6-10/h4-10H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.2621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.304 g/mol  logS: 0.51878  SlogP: 0.2187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0729355  Sterimol/B1: 2.66761  Sterimol/B2: 3.03458  Sterimol/B3: 3.92844
  Sterimol/B4: 3.97891  Sterimol/L: 15.4511 
 
 Surface and Volume Properties
  Accessible surface: 442.032  Positive charged surface: 419.75  Negative charged surface: 22.2812  Volume: 207
  Hydrophobic surface: 371.344  Hydrophilic surface: 70.688
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03349207
PUBCHEM-ZINC05688809