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IBS-ZINC00241312

 MMsINC code: MMs01733510
Type: Tautomer
Formula: C19H20N2
SMILES:   [nH]1c2c(CCN(C2)Cc2cc(ccc2)C)c2c1cccc2
InChI:   InChI=1/C19H20N2/c1-14-5-4-6-15(11-14)12-21-10-9-17-16-7-2-3-8-18(16)20-19(17)13-21/h2-8,11,20H,9-10,12-13H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.6566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.383 g/mol  logS: -4.12484  SlogP: 4.56739  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0838733  Sterimol/B1: 2.51097  Sterimol/B2: 2.77136  Sterimol/B3: 4.90741
  Sterimol/B4: 7.20691  Sterimol/L: 15.155 
 
 Surface and Volume Properties
  Accessible surface: 538.837  Positive charged surface: 351.337  Negative charged surface: 182.381  Volume: 289.375
  Hydrophobic surface: 499.176  Hydrophilic surface: 39.661
 
 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:


MMs01733509
IBS-ZINC00241312