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NCID-ZINC01648193

 MMsINC code: MMs02288444
Type: Neutral
Formula: C11H17N
SMILES:   N(CC)(CC)c1ccccc1C
InChI:   InChI=1/C11H17N/c1-4-12(5-2)11-9-7-6-8-10(11)3/h6-9H,4-5H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.6173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.264 g/mol  logS: -2.12718  SlogP: 2.84122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.375288  Sterimol/B1: 2.46603  Sterimol/B2: 3.71747  Sterimol/B3: 4.95764
  Sterimol/B4: 5.87288  Sterimol/L: 10.8037 
 
 Surface and Volume Properties
  Accessible surface: 384.207  Positive charged surface: 262.534  Negative charged surface: 121.673  Volume: 193
  Hydrophobic surface: 330.137  Hydrophilic surface: 54.07
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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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Ions/Tautomers related molecules: no related molecules available.