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PUBCHEM-ZINC05138306

 MMsINC code: MMs03210294
Type: Neutral
Formula: C10H15N
SMILES:   Nc1ccc(cc1)CC(C)C
InChI:   InChI=1/C10H15N/c1-8(2)7-9-3-5-10(11)6-4-9/h3-6,8H,7,11H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.0526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 149.237 g/mol  logS: -3.12534  SlogP: 2.46727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0852106  Sterimol/B1: 2.22996  Sterimol/B2: 2.37392  Sterimol/B3: 3.91647
  Sterimol/B4: 5.12538  Sterimol/L: 11.8377 
 
 Surface and Volume Properties
  Accessible surface: 366.379  Positive charged surface: 251.814  Negative charged surface: 114.565  Volume: 172.625
  Hydrophobic surface: 264.465  Hydrophilic surface: 101.914
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.