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PUBCHEM-ZINC06014645

 MMsINC code: MMs03488856
Type: Neutral
Formula: C29H28N6O3
SMILES:   O(C)c1ccc(cc1)/C(=N/Nc1nc2N(C)C(=O)N(Cc3ccccc3)C(=O)c2n1Cc1c
cccc1)/C
InChI:   InChI=1/C29H28N6O3/c1-20(23-14-16-24(38-3)17-15-23)31-32-28-30-26-25(34(28)18-21-10-6-4-7-11-21)27(36)35(29(37)33(26)2)19-22-12-8-5-9-13-22/h4-17H,18-19H2,1-3H3,(H,30,32)/b31-20-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.1263 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 508.582 g/mol  logS: -6.80444  SlogP: 5.5211  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0770353  Sterimol/B1: 2.52355  Sterimol/B2: 2.88623  Sterimol/B3: 5.79513
  Sterimol/B4: 9.52948  Sterimol/L: 19.678 
 
 Surface and Volume Properties
  Accessible surface: 788.974  Positive charged surface: 518.55  Negative charged surface: 270.424  Volume: 487
  Hydrophobic surface: 675.009  Hydrophilic surface: 113.965
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.