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PUBCHEM-ZINC00735554

 MMsINC code: MMs02734421
Type: Neutral
Formula: C33H34N4O3
SMILES:   O(C)c1ccccc1C(=O)Nc1cc(C(=O)NCc2cccnc2)c(N2CCC(CC2)Cc2ccccc2
)cc1
InChI:   InChI=1/C33H34N4O3/c1-40-31-12-6-5-11-28(31)33(39)36-27-13-14-30(29(21-27)32(38)35-23-26-10-7-17-34-22-26)37-18-15-25(16-19-37)20-24-8-3-2-4-9-24/h2-14,17,21-22,25H,15-16,18-20,23H2,1H3,(H,35,38)(H,36,39)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=202.591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 534.66 g/mol  logS: -6.76008  SlogP: 5.99797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0550515  Sterimol/B1: 3.17094  Sterimol/B2: 5.75169  Sterimol/B3: 6.45783
  Sterimol/B4: 7.65787  Sterimol/L: 21.7284 
 
 Surface and Volume Properties
  Accessible surface: 892.735  Positive charged surface: 624.503  Negative charged surface: 268.232  Volume: 532.5
  Hydrophobic surface: 805.238  Hydrophilic surface: 87.497
 
 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: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.