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ANALYTICONDISCOVERY-ZINC03841693

 MMsINC code: MMs00028427
Type: Neutral
Formula: C24H32N2O3
SMILES:   O(CCOC)c1cc(c2c(CC(CC2)C(C(=O)NCc2cccnc2)C)c1C)C
InChI:   InChI=1/C24H32N2O3/c1-16-12-23(29-11-10-28-4)18(3)22-13-20(7-8-21(16)22)17(2)24(27)26-15-19-6-5-9-25-14-19/h5-6,9,12,14,17,20H,7-8,10-11,13,15H2,1-4H3,(H,26,27)/t17-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.2928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.531 g/mol  logS: -4.41566  SlogP: 4.04738  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0304163  Sterimol/B1: 2.13822  Sterimol/B2: 3.36811  Sterimol/B3: 3.44249
  Sterimol/B4: 9.87814  Sterimol/L: 21.1087 
 
 Surface and Volume Properties
  Accessible surface: 736.373  Positive charged surface: 565.53  Negative charged surface: 170.843  Volume: 407.75
  Hydrophobic surface: 658.132  Hydrophilic surface: 78.241
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.