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ASINEX-ZINC01196157

 MMsINC code: MMs00230720
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.1231 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: 0.0821726  Sterimol/B1: 2.9376  Sterimol/B2: 3.84725  Sterimol/B3: 5.03521
  Sterimol/B4: 6.29681  Sterimol/L: 17.2918 
 
 Surface and Volume Properties
  Accessible surface: 587.726  Positive charged surface: 370.724  Negative charged surface: 211.373  Volume: 325.75
  Hydrophobic surface: 547.368  Hydrophilic surface: 40.358
 
 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:


MMs00230719
ASINEX-ZINC01196157