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ASINEX-ZINC01196163

 MMsINC code: MMs00230726
Type: Tautomer
Formula: C21H24N2
SMILES:   [nH]1c2c(CCCC2NC(C)c2ccccc2)c2cc(ccc12)C
InChI:   InChI=1/C21H24N2/c1-14-11-12-19-18(13-14)17-9-6-10-20(21(17)23-19)22-15(2)16-7-4-3-5-8-16/h3-5,7-8,11-13,15,20,22-23H,6,9-10H2,1-2H3/t15-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.3573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.437 g/mol  logS: -4.72464  SlogP: 5.39549  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0828126  Sterimol/B1: 2.89837  Sterimol/B2: 3.84406  Sterimol/B3: 5.05639
  Sterimol/B4: 6.28739  Sterimol/L: 17.314 
 
 Surface and Volume Properties
  Accessible surface: 589.588  Positive charged surface: 374.952  Negative charged surface: 209.008  Volume: 324.5
  Hydrophobic surface: 543.815  Hydrophilic surface: 45.773
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs00230725
ASINEX-ZINC01196163