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PUBCHEM-ZINC02047484

 MMsINC code: MMs02865406
Type: Neutral
Formula: C23H23N3O2
SMILES:   O(C1CCCC1)c1cc(NC(=O)c2cc3c(cc(cc3)C(N)=N)cc2)ccc1
InChI:   InChI=1/C23H23N3O2/c24-22(25)17-10-8-16-13-18(11-9-15(16)12-17)23(27)26-19-4-3-7-21(14-19)28-20-5-1-2-6-20/h3-4,7-14,20H,1-2,5-6H2,(H3,24,25)(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.456 g/mol  logS: -6.69193  SlogP: 4.69757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0175442  Sterimol/B1: 2.1121  Sterimol/B2: 2.41211  Sterimol/B3: 4.31723
  Sterimol/B4: 7.16915  Sterimol/L: 21.3004 
 
 Surface and Volume Properties
  Accessible surface: 658.848  Positive charged surface: 402.096  Negative charged surface: 247.513  Volume: 365.375
  Hydrophobic surface: 504.175  Hydrophilic surface: 154.673
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02865407
PUBCHEM-ZINC02047484