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NCID-ZINC01688220

 MMsINC code: MMs02320817
Type: Tautomer
Formula: C10H15N
SMILES:   NCCc1ccc(cc1C)C
InChI:   InChI=1/C10H15N/c1-8-3-4-10(5-6-11)9(2)7-8/h3-4,7H,5-6,11H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.9487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 149.237 g/mol  logS: -2.05911  SlogP: 1.80461  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0757174  Sterimol/B1: 2.55681  Sterimol/B2: 3.09385  Sterimol/B3: 3.66844
  Sterimol/B4: 4.63563  Sterimol/L: 11.8725 
 
 Surface and Volume Properties
  Accessible surface: 374.211  Positive charged surface: 254.15  Negative charged surface: 120.062  Volume: 173.375
  Hydrophobic surface: 306.261  Hydrophilic surface: 67.95
 
 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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Parent related molecule:


MMs02320816
NCID-ZINC01688220