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APOLLO-ZINC02510231

 MMsINC code: MMs00052398
Type: Tautomer
Formula: C9H13N
SMILES:   NCc1cccc(C)c1C
InChI:   InChI=1/C9H13N/c1-7-4-3-5-9(6-10)8(7)2/h3-5H,6,10H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.0717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 135.21 g/mol  logS: -1.99764  SlogP: 2.02854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0912463  Sterimol/B1: 2.67899  Sterimol/B2: 2.82133  Sterimol/B3: 2.83041
  Sterimol/B4: 5.87118  Sterimol/L: 10.0674 
 
 Surface and Volume Properties
  Accessible surface: 337.368  Positive charged surface: 217.493  Negative charged surface: 119.875  Volume: 156.125
  Hydrophobic surface: 270.897  Hydrophilic surface: 66.471
 
 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:


MMs00052397
APOLLO-ZINC02510231