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PUBCHEM-ZINC01845507

 MMsINC code: MMs02823795
Type: Neutral
Formula: C10H13N
SMILES:   NCC1(CC1)c1ccccc1
InChI:   InChI=1/C10H13N/c11-8-10(6-7-10)9-4-2-1-3-5-9/h1-5H,6-8,11H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.6032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 147.221 g/mol  logS: -1.41277  SlogP: 1.6769  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.293693  Sterimol/B1: 3.41907  Sterimol/B2: 3.80885  Sterimol/B3: 3.8919
  Sterimol/B4: 4.0538  Sterimol/L: 10.1222 
 
 Surface and Volume Properties
  Accessible surface: 353.115  Positive charged surface: 239.042  Negative charged surface: 114.073  Volume: 167.375
  Hydrophobic surface: 258.903  Hydrophilic surface: 94.212
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules


MMs02823796
PUBCHEM-ZINC01845507