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CHEMDIV-ZINC02691943

 MMsINC code: MMs00884547
Type: Neutral
Formula: C27H25N3O2
SMILES:   O(C)c1cc2C3=NN=C(C3=CN(c2cc1OC)Cc1cc(ccc1)C)c1ccc(cc1)C
InChI:   InChI=1/C27H25N3O2/c1-17-8-10-20(11-9-17)26-22-16-30(15-19-7-5-6-18(2)12-19)23-14-25(32-4)24(31-3)13-21(23)27(22)29-28-26/h5-14,16H,15H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=194.762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.516 g/mol  logS: -7.41425  SlogP: 5.69814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0709495  Sterimol/B1: 3.34359  Sterimol/B2: 4.26275  Sterimol/B3: 5.97289
  Sterimol/B4: 7.71004  Sterimol/L: 17.7556 
 
 Surface and Volume Properties
  Accessible surface: 705.348  Positive charged surface: 455.877  Negative charged surface: 249.471  Volume: 419
  Hydrophobic surface: 620.542  Hydrophilic surface: 84.806
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.