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NCID-ZINC01648977

 MMsINC code: MMs02289012
Type: Neutral
Formula: C9H22N2
SMILES:   N(CCNCCC)(CC)CC
InChI:   InChI=1/C9H22N2/c1-4-7-10-8-9-11(5-2)6-3/h10H,4-9H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.3538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.289 g/mol  logS: -0.43877  SlogP: 1.3278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0622467  Sterimol/B1: 2.81121  Sterimol/B2: 3.30872  Sterimol/B3: 4.36888
  Sterimol/B4: 4.42689  Sterimol/L: 13.409 
 
 Surface and Volume Properties
  Accessible surface: 433.376  Positive charged surface: 352.061  Negative charged surface: 81.3147  Volume: 197.25
  Hydrophobic surface: 345.254  Hydrophilic surface: 88.122
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs02289013
NCID-ZINC01648977