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APOLLO-ZINC00153938

 MMsINC code: MMs00044160
Type: Tautomer
Formula: C9H14N2
SMILES:   N(C)(C)c1cc(ccc1)CN
InChI:   InChI=1/C9H14N2/c1-11(2)9-5-3-4-8(6-9)7-10/h3-6H,7,10H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.1556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 150.225 g/mol  logS: -0.97721  SlogP: 1.4777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0599172  Sterimol/B1: 2.73366  Sterimol/B2: 2.83234  Sterimol/B3: 4.16895
  Sterimol/B4: 4.56588  Sterimol/L: 11.1514 
 
 Surface and Volume Properties
  Accessible surface: 368.391  Positive charged surface: 294.403  Negative charged surface: 73.9873  Volume: 168.625
  Hydrophobic surface: 295.514  Hydrophilic surface: 72.877
 
 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:


MMs00044159
APOLLO-ZINC00153938