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OAKWOOD-ZINC04290694

 MMsINC code: MMs02551307
Type: Neutral
Formula: C9H22N2
SMILES:   N(C(CC)C)CCNC(C)C
InChI:   InChI=1/C9H22N2/c1-5-9(4)11-7-6-10-8(2)3/h8-11H,5-7H2,1-4H3/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.67528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.289 g/mol  logS: -0.63503  SlogP: 1.3725  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0511642  Sterimol/B1: 2.11799  Sterimol/B2: 2.5722  Sterimol/B3: 3.09681
  Sterimol/B4: 5.90211  Sterimol/L: 13.2334 
 
 Surface and Volume Properties
  Accessible surface: 426.54  Positive charged surface: 331.728  Negative charged surface: 94.812  Volume: 196.875
  Hydrophobic surface: 320.063  Hydrophilic surface: 106.477
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02551308
OAKWOOD-ZINC04290694