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CHEMDIV-ZINC04876296

 MMsINC code: MMs00959608
Type: Neutral
Formula: C23H26N2O3
SMILES:   OC(=O)c1[nH]c2c(cccc2)c1CC(=O)N(CCC)c1ccc(cc1)C(C)C
InChI:   InChI=1/C23H26N2O3/c1-4-13-25(17-11-9-16(10-12-17)15(2)3)21(26)14-19-18-7-5-6-8-20(18)24-22(19)23(27)28/h5-12,15,24H,4,13-14H2,1-3H3,(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.0596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.472 g/mol  logS: -5.75591  SlogP: 4.97517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161734  Sterimol/B1: 2.34969  Sterimol/B2: 3.39229  Sterimol/B3: 6.91774
  Sterimol/B4: 9.89974  Sterimol/L: 16.8276 
 
 Surface and Volume Properties
  Accessible surface: 664.263  Positive charged surface: 423.135  Negative charged surface: 238.096  Volume: 379.5
  Hydrophobic surface: 478.194  Hydrophilic surface: 186.069
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00959609
CHEMDIV-ZINC04876296