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OAKWOOD-ZINC04290696

 MMsINC code: MMs02551311
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-/m0/s1

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Potential Energy
Epot(MMFF94)=7.80464 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: 0.0793035  Sterimol/B1: 2.07454  Sterimol/B2: 2.42826  Sterimol/B3: 3.4269
  Sterimol/B4: 5.61134  Sterimol/L: 13.2069 
 
 Surface and Volume Properties
  Accessible surface: 452.216  Positive charged surface: 353.28  Negative charged surface: 98.9356  Volume: 215.25
  Hydrophobic surface: 348.519  Hydrophilic surface: 103.697
 
 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


MMs02551312
OAKWOOD-ZINC04290696