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OAKWOOD-ZINC04290695

 MMsINC code: MMs02551309
Type: Neutral
Formula: C10H24N2
SMILES:   N(C(CC)C)CCNC(CC)C
InChI:   InChI=1/C10H24N2/c1-5-9(3)11-7-8-12-10(4)6-2/h9-12H,5-8H2,1-4H3/t9-,10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.10394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.316 g/mol  logS: -0.8368  SlogP: 1.7626  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0555564  Sterimol/B1: 2.31042  Sterimol/B2: 2.73765  Sterimol/B3: 2.92074
  Sterimol/B4: 5.75004  Sterimol/L: 13.2578 
 
 Surface and Volume Properties
  Accessible surface: 453.469  Positive charged surface: 355.449  Negative charged surface: 98.0193  Volume: 212.5
  Hydrophobic surface: 344.435  Hydrophilic surface: 109.034
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02551310
OAKWOOD-ZINC04290695