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CHEMDIV-ZINC06720685

 MMsINC code: MMs01000012
Type: Neutral
Formula: C23H26N2O3
SMILES:   OC(=O)c1n(c2c(cccc2)c1CC(=O)N(CC)c1cc(ccc1C)C)CC
InChI:   InChI=1/C23H26N2O3/c1-5-24(20-13-15(3)11-12-16(20)4)21(26)14-18-17-9-7-8-10-19(17)25(6-2)22(18)23(27)28/h7-13H,5-6,14H2,1-4H3,(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.3848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.472 g/mol  logS: -4.90539  SlogP: 4.83821  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157501  Sterimol/B1: 3.83333  Sterimol/B2: 4.1152  Sterimol/B3: 5.77992
  Sterimol/B4: 7.52345  Sterimol/L: 15.9692 
 
 Surface and Volume Properties
  Accessible surface: 635.409  Positive charged surface: 400.119  Negative charged surface: 232.084  Volume: 379.875
  Hydrophobic surface: 513.676  Hydrophilic surface: 121.733
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01000013
CHEMDIV-ZINC06720685