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NCID-ZINC01692744

 MMsINC code: MMs02324346
Type: Tautomer
Formula: C11H15N
SMILES:   N(C)(C)C1CC1c1ccccc1
InChI:   InChI=1/C11H15N/c1-12(2)11-8-10(11)9-6-4-3-5-7-9/h3-7,10-11H,8H2,1-2H3/t10-,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.4137 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.248 g/mol  logS: -1.54297  SlogP: 2.1041  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127381  Sterimol/B1: 2.42121  Sterimol/B2: 3.22988  Sterimol/B3: 4.24204
  Sterimol/B4: 4.86346  Sterimol/L: 12.2091 
 
 Surface and Volume Properties
  Accessible surface: 386.514  Positive charged surface: 274.133  Negative charged surface: 112.381  Volume: 184.875
  Hydrophobic surface: 365.164  Hydrophilic surface: 21.35
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs02324345
NCID-ZINC01692744