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CHEMDIV-ZINC06720682

 MMsINC code: MMs01000006
Type: Neutral
Formula: C23H26N2O3
SMILES:   OC(=O)c1n(c2c(cccc2)c1CC(=O)N(CCC)c1ccccc1C)CC
InChI:   InChI=1/C23H26N2O3/c1-4-14-25(19-12-8-6-10-16(19)3)21(26)15-18-17-11-7-9-13-20(17)24(5-2)22(18)23(27)28/h6-13H,4-5,14-15H2,1-3H3,(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.9682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.472 g/mol  logS: -4.63324  SlogP: 4.91989  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.202383  Sterimol/B1: 2.23259  Sterimol/B2: 2.88883  Sterimol/B3: 7.41077
  Sterimol/B4: 7.94595  Sterimol/L: 14.7612 
 
 Surface and Volume Properties
  Accessible surface: 639.236  Positive charged surface: 400.235  Negative charged surface: 235.647  Volume: 380.625
  Hydrophobic surface: 514.865  Hydrophilic surface: 124.371
 
 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


MMs01000007
CHEMDIV-ZINC06720682