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PUBCHEM-ZINC05884080

 MMsINC code: MMs03427846
Type: Neutral
Formula: C23H26N4O4
SMILES:   O=C(Nc1ccc(cc1)/C(=N/NC(=O)Cc1ccc([N+](=O)[O-])cc1)/C)C1CCCC
C1
InChI:   InChI=1/C23H26N4O4/c1-16(25-26-22(28)15-17-7-13-21(14-8-17)27(30)31)18-9-11-20(12-10-18)24-23(29)19-5-3-2-4-6-19/h7-14,19H,2-6,15H2,1H3,(H,24,29)(H,26,28)/b25-16-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.485 g/mol  logS: -6.75262  SlogP: 4.19647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.027651  Sterimol/B1: 2.06964  Sterimol/B2: 2.58655  Sterimol/B3: 4.56053
  Sterimol/B4: 9.50538  Sterimol/L: 22.7647 
 
 Surface and Volume Properties
  Accessible surface: 734.255  Positive charged surface: 439.417  Negative charged surface: 294.839  Volume: 400.625
  Hydrophobic surface: 563.297  Hydrophilic surface: 170.958
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.