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CHEMDIV-ZINC02974724

 MMsINC code: MMs00900237
Type: Neutral
Formula: C27H24N4O
SMILES:   O(C)c1ccc(cc1)CNc1ncnc2n(cc(c12)-c1ccccc1)-c1cc(ccc1)C
InChI:   InChI=1/C27H24N4O/c1-19-7-6-10-22(15-19)31-17-24(21-8-4-3-5-9-21)25-26(29-18-30-27(25)31)28-16-20-11-13-23(32-2)14-12-20/h3-15,17-18H,16H2,1-2H3,(H,28,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.516 g/mol  logS: -8.35887  SlogP: 6.28302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0553231  Sterimol/B1: 2.83349  Sterimol/B2: 4.37119  Sterimol/B3: 4.81179
  Sterimol/B4: 7.33547  Sterimol/L: 20.4624 
 
 Surface and Volume Properties
  Accessible surface: 713.997  Positive charged surface: 471.696  Negative charged surface: 237.745  Volume: 421.75
  Hydrophobic surface: 634.603  Hydrophilic surface: 79.394
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.