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NCID-ZINC05957649

 MMsINC code: MMs02513858
Type: Neutral
Formula: C29H30N2O4
SMILES:   O=C1N(C(=O)C2C1C1CC(CCC1c1c2[nH]c2c1cccc2)C(C)(C)C)c1ccc(cc1
)C(O)=O
InChI:   InChI=1/C29H30N2O4/c1-29(2,3)16-10-13-18-20(14-16)23-24(25-22(18)19-6-4-5-7-21(19)30-25)27(33)31(26(23)32)17-11-8-15(9-12-17)28(34)35/h4-9,11-12,16,18,20,23-24,30H,10,13-14H2,1-3H3,(H,34,35)/t16-,18+,20+,23+,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=310.343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 470.569 g/mol  logS: -8.29512  SlogP: 5.6989  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0574821  Sterimol/B1: 2.14447  Sterimol/B2: 3.51925  Sterimol/B3: 4.3045
  Sterimol/B4: 11.9992  Sterimol/L: 18.4786 
 
 Surface and Volume Properties
  Accessible surface: 692.797  Positive charged surface: 410  Negative charged surface: 277.262  Volume: 438.75
  Hydrophobic surface: 489.017  Hydrophilic surface: 203.78
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02513859
NCID-ZINC05957649