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ASINEX-ZINC05008381

 MMsINC code: MMs00435451
Type: Tautomer
Formula: C13H23N
SMILES:   N1CCCCC1(CC(C)=C)CC(C)=C
InChI:   InChI=1/C13H23N/c1-11(2)9-13(10-12(3)4)7-5-6-8-14-13/h14H,1,3,5-10H2,2,4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.4006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.334 g/mol  logS: -2.15563  SlogP: 3.4311  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.223954  Sterimol/B1: 3.16201  Sterimol/B2: 3.35353  Sterimol/B3: 3.69237
  Sterimol/B4: 6.66675  Sterimol/L: 10.1822 
 
 Surface and Volume Properties
  Accessible surface: 400.049  Positive charged surface: 279.079  Negative charged surface: 120.97  Volume: 225.25
  Hydrophobic surface: 340.121  Hydrophilic surface: 59.928
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs00435450
ASINEX-ZINC05008381