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ENAMINE-ZINC05257044

 MMsINC code: MMs01602498
Type: Tautomer
Formula: C15H15N
SMILES:   NC(C)c1cc2Cc3c(-c2cc1)cccc3
InChI:   InChI=1/C15H15N/c1-10(16)11-6-7-15-13(8-11)9-12-4-2-3-5-14(12)15/h2-8,10H,9,16H2,1H3/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.1727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.292 g/mol  logS: -4.27427  SlogP: 3.37297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0501113  Sterimol/B1: 2.1165  Sterimol/B2: 3.67806  Sterimol/B3: 4.26657
  Sterimol/B4: 4.48525  Sterimol/L: 14.0995 
 
 Surface and Volume Properties
  Accessible surface: 439.648  Positive charged surface: 280.257  Negative charged surface: 147.301  Volume: 224.875
  Hydrophobic surface: 362.045  Hydrophilic surface: 77.603
 
 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:


MMs01602497
ENAMINE-ZINC05257044