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NCID-ZINC05957642

MMsINC code: MMs02513854

Type: Neutral
Formula: C30H32N2O4
SMILES:   O(C(=O)C)c1ccc(N2C(=O)C3C(c4[nH]c5c(c4C4C3CC(CC4)C(C)(C)C)cc
cc5)C2=O)cc1
InChI:   InChI=1/C30H32N2O4/c1-16(33)36-19-12-10-18(11-13-19)32-28(34)25-22-15-17(30(2,3)4)9-14-20(22)24-21-7-5-6-8-23(21)31-27(24)26(25)29(32)35/h5-8,10-13,17,20,22,25-26,31H,9,14-15H2,1-4H3/t17-,20-,22-,25-,26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=145.777 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 484.596 g/mol  logS: -8.67924  SlogP: 5.926  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143724  Sterimol/B1: 2.5703  Sterimol/B2: 3.75487  Sterimol/B3: 6.73461
  Sterimol/B4: 10.5042  Sterimol/L: 18.5635 
 
 Surface and Volume Properties
  Accessible surface: 744.982  Positive charged surface: 455.794  Negative charged surface: 284.849  Volume: 463.375
  Hydrophobic surface: 592.28  Hydrophilic surface: 152.702
 
 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.