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ENAMINE-ZINC05602962

 MMsINC code: MMs01626635
Type: Tautomer
Formula: C11H14N2
SMILES:   N=C1N(CCC1)c1cc(ccc1)C
InChI:   InChI=1/C11H14N2/c1-9-4-2-5-10(8-9)13-7-3-6-11(13)12/h2,4-5,8,12H,3,6-7H2,1H3/b12-11-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.2449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.247 g/mol  logS: -2.38819  SlogP: 2.57249  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117524  Sterimol/B1: 2.47072  Sterimol/B2: 3.55323  Sterimol/B3: 3.75978
  Sterimol/B4: 5.75802  Sterimol/L: 11.5074 
 
 Surface and Volume Properties
  Accessible surface: 396.757  Positive charged surface: 263.35  Negative charged surface: 133.407  Volume: 188.625
  Hydrophobic surface: 338.304  Hydrophilic surface: 58.453
 
 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:


MMs01626634
ENAMINE-ZINC05602962