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ASINEX-ZINC04309806

 MMsINC code: MMs00324095
Type: Neutral
Formula: C25H26N2O
SMILES:   O=C(Nc1cc(cc(c1)C)C)c1ccc(cc1)CN1CCc2c(C1)cccc2
InChI:   InChI=1/C25H26N2O/c1-18-13-19(2)15-24(14-18)26-25(28)22-9-7-20(8-10-22)16-27-12-11-21-5-3-4-6-23(21)17-27/h3-10,13-15H,11-12,16-17H2,1-2H3,(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.496 g/mol  logS: -6.12593  SlogP: 5.64681  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0367741  Sterimol/B1: 2.83137  Sterimol/B2: 3.43049  Sterimol/B3: 3.79637
  Sterimol/B4: 7.67906  Sterimol/L: 19.1117 
 
 Surface and Volume Properties
  Accessible surface: 684.131  Positive charged surface: 431.755  Negative charged surface: 252.375  Volume: 385.25
  Hydrophobic surface: 638.225  Hydrophilic surface: 45.906
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00324096
ASINEX-ZINC04309806