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PUBCHEM-ZINC01843571

 MMsINC code: MMs02822604
Type: Neutral
Formula: C10H15N
SMILES:   Nc1cc(ccc1)C(CC)C
InChI:   InChI=1/C10H15N/c1-3-8(2)9-5-4-6-10(11)7-9/h4-8H,3,11H2,1-2H3/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.5045 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 149.237 g/mol  logS: -3.12534  SlogP: 2.7823  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136096  Sterimol/B1: 2.52855  Sterimol/B2: 3.14179  Sterimol/B3: 4.67349
  Sterimol/B4: 4.8542  Sterimol/L: 11.3322 
 
 Surface and Volume Properties
  Accessible surface: 369.301  Positive charged surface: 249.647  Negative charged surface: 119.653  Volume: 172
  Hydrophobic surface: 265.894  Hydrophilic surface: 103.407
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.