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ASINEX-ZINC04140508

 MMsINC code: MMs00310111
Type: Neutral
Formula: C21H21NO2
SMILES:   OC(=O)c1ccc(cc1)C1Nc2c(cc(cc2C)C)C2C1CC=C2
InChI:   InChI=1/C21H21NO2/c1-12-10-13(2)19-18(11-12)16-4-3-5-17(16)20(22-19)14-6-8-15(9-7-14)21(23)24/h3-4,6-11,16-17,20,22H,5H2,1-2H3,(H,23,24)/t16-,17-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.404 g/mol  logS: -4.22437  SlogP: 4.92364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0612282  Sterimol/B1: 2.68294  Sterimol/B2: 3.94708  Sterimol/B3: 4.95751
  Sterimol/B4: 6.46444  Sterimol/L: 16.5632 
 
 Surface and Volume Properties
  Accessible surface: 568.011  Positive charged surface: 342.935  Negative charged surface: 225.076  Volume: 320.5
  Hydrophobic surface: 430.398  Hydrophilic surface: 137.613
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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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Ions/Tautomers related molecules


MMs00310112
ASINEX-ZINC04140508