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ACROSORGANICS-ZINC02524635

 MMsINC code: MMs00013918
Type: Tautomer
Formula: C10H15N
SMILES:   NCc1c(cc(cc1C)C)C
InChI:   InChI=1/C10H15N/c1-7-4-8(2)10(6-11)9(3)5-7/h4-5H,6,11H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 149.237 g/mol  logS: -2.47156  SlogP: 2.33696  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0871098  Sterimol/B1: 2.56965  Sterimol/B2: 2.82354  Sterimol/B3: 4.58605
  Sterimol/B4: 4.90146  Sterimol/L: 10.6475 
 
 Surface and Volume Properties
  Accessible surface: 363.45  Positive charged surface: 243.732  Negative charged surface: 119.718  Volume: 171.875
  Hydrophobic surface: 299.738  Hydrophilic surface: 63.712
 
 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:


MMs00013917
ACROSORGANICS-ZINC02524635