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NCID-ZINC02043718

 MMsINC code: MMs02379414
Type: Tautomer
Formula: C14H23N
SMILES:   N(CC1(C)C(=C)C(=CC(C)=C1C)C)(C)C
InChI:   InChI=1/C14H23N/c1-10-8-11(2)13(4)14(5,12(10)3)9-15(6)7/h8H,3,9H2,1-2,4-7H3/t14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.9785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.345 g/mol  logS: -2.41763  SlogP: 3.4068  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.283646  Sterimol/B1: 2.05866  Sterimol/B2: 3.52522  Sterimol/B3: 4.12864
  Sterimol/B4: 7.68506  Sterimol/L: 11.338 
 
 Surface and Volume Properties
  Accessible surface: 430.117  Positive charged surface: 316.93  Negative charged surface: 113.187  Volume: 242
  Hydrophobic surface: 394.537  Hydrophilic surface: 35.58
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs02379413
NCID-ZINC02043718