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CHEMBRIDGE-ZINC00639332

 MMsINC code: MMs00637388
Type: Neutral
Formula: C29H38N2O4
SMILES:   O(C)c1ccc(cc1)C(=O)NC1CCC(CC1)CC1CCC(NC(=O)c2ccc(OC)cc2)CC1
InChI:   InChI=1/C29H38N2O4/c1-34-26-15-7-22(8-16-26)28(32)30-24-11-3-20(4-12-24)19-21-5-13-25(14-6-21)31-29(33)23-9-17-27(35-2)18-10-23/h7-10,15-18,20-21,24-25H,3-6,11-14,19H2,1-2H3,(H,30,32)(H,31,33)/t20-,21-,24-,25+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 478.633 g/mol  logS: -6.77886  SlogP: 5.3713  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0663458  Sterimol/B1: 2.34216  Sterimol/B2: 3.3589  Sterimol/B3: 5.58503
  Sterimol/B4: 9.77553  Sterimol/L: 24.1953 
 
 Surface and Volume Properties
  Accessible surface: 837.769  Positive charged surface: 597.108  Negative charged surface: 240.66  Volume: 486.125
  Hydrophobic surface: 751.635  Hydrophilic surface: 86.134
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.