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CHEMDIV-ZINC05182659

 MMsINC code: MMs00994220
Type: Neutral
Formula: C24H28N2O4
SMILES:   o1c2c(c(C(=O)Nc3ccc(cc3)C(C)C)c1C)c(CN1CCOCC1)c(O)cc2
InChI:   InChI=1/C24H28N2O4/c1-15(2)17-4-6-18(7-5-17)25-24(28)22-16(3)30-21-9-8-20(27)19(23(21)22)14-26-10-12-29-13-11-26/h4-9,15,27H,10-14H2,1-3H3,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.498 g/mol  logS: -6.41893  SlogP: 4.92112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10737  Sterimol/B1: 2.14276  Sterimol/B2: 2.35106  Sterimol/B3: 5.77131
  Sterimol/B4: 10.1881  Sterimol/L: 17.2897 
 
 Surface and Volume Properties
  Accessible surface: 674.628  Positive charged surface: 471.397  Negative charged surface: 199.061  Volume: 400.75
  Hydrophobic surface: 544.663  Hydrophilic surface: 129.965
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00994221
CHEMDIV-ZINC05182659