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PUBCHEM-ZINC05330867

 MMsINC code: MMs03241426
Type: Neutral
Formula: C23H20N4O
SMILES:   OC(C(n1c2c(cccc2)cc1)n1nnc2c1cccc2)c1ccc(cc1)C
InChI:   InChI=1/C23H20N4O/c1-16-10-12-18(13-11-16)22(28)23(26-15-14-17-6-2-4-8-20(17)26)27-21-9-5-3-7-19(21)24-25-27/h2-15,22-23,28H,1H3/t22-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.1608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.44 g/mol  logS: -4.94893  SlogP: 4.66592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.221151  Sterimol/B1: 2.94775  Sterimol/B2: 4.13979  Sterimol/B3: 5.00693
  Sterimol/B4: 8.20296  Sterimol/L: 15.5516 
 
 Surface and Volume Properties
  Accessible surface: 612.848  Positive charged surface: 318.532  Negative charged surface: 288.056  Volume: 362.125
  Hydrophobic surface: 543.757  Hydrophilic surface: 69.091
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.