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PUBCHEM-ZINC03705301

 MMsINC code: MMs03051131
Type: Neutral
Formula: C9H13N
SMILES:   NC(C)c1cc(ccc1)C
InChI:   InChI=1/C9H13N/c1-7-4-3-5-9(6-7)8(2)10/h3-6,8H,10H2,1-2H3/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.6359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 135.21 g/mol  logS: -1.85093  SlogP: 2.11022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131575  Sterimol/B1: 2.50031  Sterimol/B2: 3.17091  Sterimol/B3: 3.304
  Sterimol/B4: 5.51358  Sterimol/L: 10.3516 
 
 Surface and Volume Properties
  Accessible surface: 348.15  Positive charged surface: 224.16  Negative charged surface: 123.99  Volume: 155.625
  Hydrophobic surface: 271.487  Hydrophilic surface: 76.663
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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


MMs03051132
PUBCHEM-ZINC03705301