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COMGENEX-ZINC05074018

 MMsINC code: MMs01172925
Type: Neutral
Formula: C23H28N2O2
SMILES:   O(C)c1cc(ccc1)CN(Cc1n(ccc1)Cc1ccccc1)CCOC
InChI:   InChI=1/C23H28N2O2/c1-26-15-14-24(17-21-10-6-12-23(16-21)27-2)19-22-11-7-13-25(22)18-20-8-4-3-5-9-20/h3-13,16H,14-15,17-19H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.489 g/mol  logS: -3.4753  SlogP: 4.9928  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0942052  Sterimol/B1: 2.41127  Sterimol/B2: 2.54521  Sterimol/B3: 5.46492
  Sterimol/B4: 9.01223  Sterimol/L: 17.5762 
 
 Surface and Volume Properties
  Accessible surface: 644.829  Positive charged surface: 456.648  Negative charged surface: 188.181  Volume: 384.5
  Hydrophobic surface: 600.801  Hydrophilic surface: 44.028
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs01172926
COMGENEX-ZINC05074018