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AURORAFEINCHEMIE-ZINC04072148

 MMsINC code: MMs00465788
Type: Tautomer
Formula: C10H15N
SMILES:   NC(Cc1ccccc1)CC
InChI:   InChI=1/C10H15N/c1-2-10(11)8-9-6-4-3-5-7-9/h3-7,10H,2,8,11H2,1H3/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.3868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 149.237 g/mol  logS: -1.64025  SlogP: 1.96637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101246  Sterimol/B1: 2.16647  Sterimol/B2: 3.54111  Sterimol/B3: 3.74217
  Sterimol/B4: 3.99081  Sterimol/L: 12.3841 
 
 Surface and Volume Properties
  Accessible surface: 372.559  Positive charged surface: 246.459  Negative charged surface: 126.1  Volume: 172.875
  Hydrophobic surface: 311.639  Hydrophilic surface: 60.92
 
 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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Parent related molecule:


MMs00465787
AURORAFEINCHEMIE-ZINC04072148