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ALFAAESAR-ZINC02014818

 MMsINC code: MMs00022347
Type: Tautomer
Formula: C9H13N
SMILES:   NC(CC)c1ccccc1
InChI:   InChI=1/C9H13N/c1-2-9(10)8-6-4-3-5-7-8/h3-7,9H,2,10H2,1H3/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.9278 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 135.21 g/mol  logS: -1.57878  SlogP: 2.1919  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130371  Sterimol/B1: 2.41653  Sterimol/B2: 3.27597  Sterimol/B3: 3.86935
  Sterimol/B4: 3.89581  Sterimol/L: 11.0502 
 
 Surface and Volume Properties
  Accessible surface: 343.298  Positive charged surface: 225.864  Negative charged surface: 117.434  Volume: 155
  Hydrophobic surface: 272.567  Hydrophilic surface: 70.731
 
 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:


MMs00022346
ALFAAESAR-ZINC02014818