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PUBCHEM-ZINC03013643

 MMsINC code: MMs02979722
Type: Neutral
Formula: C23H18N4O3
SMILES:   o1c2c(nc1-c1ccc(N3C(=O)C(NCc4cccnc4)CC3=O)cc1)cccc2
InChI:   InChI=1/C23H18N4O3/c28-21-12-19(25-14-15-4-3-11-24-13-15)23(29)27(21)17-9-7-16(8-10-17)22-26-18-5-1-2-6-20(18)30-22/h1-11,13,19,25H,12,14H2/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.422 g/mol  logS: -5.49142  SlogP: 3.5779  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0185152  Sterimol/B1: 3.2099  Sterimol/B2: 3.32742  Sterimol/B3: 3.55628
  Sterimol/B4: 7.05562  Sterimol/L: 22.0111 
 
 Surface and Volume Properties
  Accessible surface: 680.469  Positive charged surface: 415.494  Negative charged surface: 264.975  Volume: 370
  Hydrophobic surface: 541.873  Hydrophilic surface: 138.596
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.