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ENAMINE-ZINC01518543

 MMsINC code: MMs01242613
Type: Neutral
Formula: C24H19N4O3+
SMILES:   O=C1N(C(=O)CC1)c1ccc(cc1)C(=O)Nc1ccccc1-c1[nH+]c2c([nH]1)ccc
c2
InChI:   InChI=1/C24H18N4O3/c29-21-13-14-22(30)28(21)16-11-9-15(10-12-16)24(31)27-18-6-2-1-5-17(18)23-25-19-7-3-4-8-20(19)26-23/h1-12H,13-14H2,(H,25,26)(H,27,31)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.7568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.441 g/mol  logS: -6.83193  SlogP: 3.5547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0625305  Sterimol/B1: 3.34344  Sterimol/B2: 3.5512  Sterimol/B3: 4.54197
  Sterimol/B4: 9.8947  Sterimol/L: 17.4126 
 
 Surface and Volume Properties
  Accessible surface: 680.116  Positive charged surface: 392.3  Negative charged surface: 287.816  Volume: 384
  Hydrophobic surface: 520.143  Hydrophilic surface: 159.973
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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


MMs01242614
ENAMINE-ZINC01518543