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NCID-ZINC05810789

 MMsINC code: MMs02500317
Type: Neutral
Formula: C29H32N2O3
SMILES:   O(C)c1ccc(N2C(=O)C3C(c4[nH]c5c(c4C4C3CC(CC4)C(C)(C)C)cccc5)C
2=O)cc1
InChI:   InChI=1/C29H32N2O3/c1-29(2,3)16-9-14-19-21(15-16)24-25(26-23(19)20-7-5-6-8-22(20)30-26)28(33)31(27(24)32)17-10-12-18(34-4)13-11-17/h5-8,10-13,16,19,21,24-25,30H,9,14-15H2,1-4H3/t16-,19+,21-,24-,25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.586 g/mol  logS: -8.3761  SlogP: 6.0093  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.211521  Sterimol/B1: 2.20903  Sterimol/B2: 3.17891  Sterimol/B3: 6.25964
  Sterimol/B4: 9.07534  Sterimol/L: 17.9304 
 
 Surface and Volume Properties
  Accessible surface: 660.582  Positive charged surface: 440.167  Negative charged surface: 217.544  Volume: 443.375
  Hydrophobic surface: 540.905  Hydrophilic surface: 119.677
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.