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CHEMDIV-ZINC00113513

 MMsINC code: MMs00833460
Type: Neutral
Formula: C23H28N2O
SMILES:   O=C(N1CCN(CC1)C\C=C\c1ccccc1)c1ccc(cc1)C(C)C
InChI:   InChI=1/C23H28N2O/c1-19(2)21-10-12-22(13-11-21)23(26)25-17-15-24(16-18-25)14-6-9-20-7-4-3-5-8-20/h3-13,19H,14-18H2,1-2H3/b9-6+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.49 g/mol  logS: -5.24983  SlogP: 4.2812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0422834  Sterimol/B1: 2.3044  Sterimol/B2: 3.03174  Sterimol/B3: 4.88754
  Sterimol/B4: 8.34544  Sterimol/L: 19.6611 
 
 Surface and Volume Properties
  Accessible surface: 669.985  Positive charged surface: 443.506  Negative charged surface: 226.479  Volume: 372.125
  Hydrophobic surface: 577.249  Hydrophilic surface: 92.736
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules


MMs00833461
CHEMDIV-ZINC00113513