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SIAL-ZINC04579036

 MMsINC code: MMs03924277
Type: Neutral
Formula: C16H34N2O
SMILES:   O=C(N(C(CC(C)C)C)CCCC)CN(CC)CC
InChI:   InChI=1/C16H34N2O/c1-7-10-11-18(15(6)12-14(4)5)16(19)13-17(8-2)9-3/h14-15H,7-13H2,1-6H3/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=58.5366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.461 g/mol  logS: -3.14026  SlogP: 3.3915  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143382  Sterimol/B1: 2.48515  Sterimol/B2: 3.58363  Sterimol/B3: 4.34888
  Sterimol/B4: 9.60183  Sterimol/L: 14.1372 
 
 Surface and Volume Properties
  Accessible surface: 579.005  Positive charged surface: 432.329  Negative charged surface: 146.676  Volume: 321.75
  Hydrophobic surface: 436.695  Hydrophilic surface: 142.31
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03924278
SIAL-ZINC04579036