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APOLLO-ZINC02389989

 MMsINC code: MMs00052207
Type: Tautomer
Formula: C9H13N
SMILES:   NCc1cc(cc(c1)C)C
InChI:   InChI=1/C9H13N/c1-7-3-8(2)5-9(4-7)6-10/h3-5H,6,10H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.6011 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: 0.0859078  Sterimol/B1: 2.19673  Sterimol/B2: 2.55744  Sterimol/B3: 2.82272
  Sterimol/B4: 7.28149  Sterimol/L: 9.93498 
 
 Surface and Volume Properties
  Accessible surface: 355.271  Positive charged surface: 245.611  Negative charged surface: 109.66  Volume: 156.875
  Hydrophobic surface: 281.575  Hydrophilic surface: 73.696
 
 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:


MMs00052206
APOLLO-ZINC02389989