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ENAMINE-ZINC06649488

 MMsINC code: MMs01690707
Type: Neutral
Formula: C24H19N4O3+
SMILES:   O=C1N(c2cc(ccc2C)C)C(=O)c2c1cc(cc2)C(=O)Nc1[nH+]c2c([nH]1)cc
cc2
InChI:   InChI=1/C24H18N4O3/c1-13-7-8-14(2)20(11-13)28-22(30)16-10-9-15(12-17(16)23(28)31)21(29)27-24-25-18-5-3-4-6-19(18)26-24/h3-12H,1-2H3,(H2,25,26,27,29)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.5011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.441 g/mol  logS: -7.36002  SlogP: 3.65174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0211072  Sterimol/B1: 2.25052  Sterimol/B2: 2.57322  Sterimol/B3: 4.31438
  Sterimol/B4: 7.75459  Sterimol/L: 21.9774 
 
 Surface and Volume Properties
  Accessible surface: 686.002  Positive charged surface: 405.712  Negative charged surface: 280.29  Volume: 382.375
  Hydrophobic surface: 509.54  Hydrophilic surface: 176.462
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 3
  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


MMs01690708
ENAMINE-ZINC06649488