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CHEMDIV-ZINC04572177

 MMsINC code: MMs00938172
Type: Neutral
Formula: C26H32N2O3
SMILES:   O(C)c1ccc(cc1)C1N(C)C(=O)c2c(cccc2)C1C(=O)NC1CCCC(C)C1C
InChI:   InChI=1/C26H32N2O3/c1-16-8-7-11-22(17(16)2)27-25(29)23-20-9-5-6-10-21(20)26(30)28(3)24(23)18-12-14-19(31-4)15-13-18/h5-6,9-10,12-17,22-24H,7-8,11H2,1-4H3,(H,27,29)/t16-,17-,22+,23-,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.553 g/mol  logS: -5.66243  SlogP: 4.6421  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.203146  Sterimol/B1: 3.8386  Sterimol/B2: 4.96897  Sterimol/B3: 5.94282
  Sterimol/B4: 7.71864  Sterimol/L: 15.2255 
 
 Surface and Volume Properties
  Accessible surface: 681.66  Positive charged surface: 488.739  Negative charged surface: 192.921  Volume: 422.25
  Hydrophobic surface: 591.451  Hydrophilic surface: 90.209
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.