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MAYBRIDGE-ZINC00084072

 MMsINC code: MMs02129353
Type: Tautomer
Formula: C13H16N2
SMILES:   [nH]1cc(c2c1cccc2)C1CCNCC1
InChI:   InChI=1/C13H16N2/c1-2-4-13-11(3-1)12(9-15-13)10-5-7-14-8-6-10/h1-4,9-10,14-15H,5-8H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.1183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.285 g/mol  logS: -1.90369  SlogP: 2.6349  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118811  Sterimol/B1: 2.50674  Sterimol/B2: 3.62128  Sterimol/B3: 3.62803
  Sterimol/B4: 6.00686  Sterimol/L: 12.8066 
 
 Surface and Volume Properties
  Accessible surface: 420.532  Positive charged surface: 295.1  Negative charged surface: 120.717  Volume: 212.375
  Hydrophobic surface: 349.488  Hydrophilic surface: 71.044
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs02129352
MAYBRIDGE-ZINC00084072