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NCID-ZINC01604304

 MMsINC code: MMs02256795
Type: Tautomer
Formula: C11H17N
SMILES:   N(CCc1ccc(cc1)C)(C)C
InChI:   InChI=1/C11H17N/c1-10-4-6-11(7-5-10)8-9-12(2)3/h4-7H,8-9H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.2253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.264 g/mol  logS: -1.79172  SlogP: 2.09909  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0733304  Sterimol/B1: 2.81497  Sterimol/B2: 3.48768  Sterimol/B3: 3.58797
  Sterimol/B4: 3.79264  Sterimol/L: 13.3064 
 
 Surface and Volume Properties
  Accessible surface: 409.359  Positive charged surface: 308.255  Negative charged surface: 101.105  Volume: 193.125
  Hydrophobic surface: 406.479  Hydrophilic surface: 2.88
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs02256794
NCID-ZINC01604304