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ENAMINE-ZINC06649493

 MMsINC code: MMs01690711
Type: Neutral
Formula: C23H17N4O3+
SMILES:   O=C1N(c2ccccc2C)C(=O)c2c1cc(cc2)C(=O)Nc1[nH+]c2c([nH]1)cccc2
InChI:   InChI=1/C23H16N4O3/c1-13-6-2-5-9-19(13)27-21(29)15-11-10-14(12-16(15)22(27)30)20(28)26-23-24-17-7-3-4-8-18(17)25-23/h2-12H,1H3,(H2,24,25,26,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.3134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.414 g/mol  logS: -6.8861  SlogP: 3.34332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0181119  Sterimol/B1: 2.26524  Sterimol/B2: 3.06433  Sterimol/B3: 4.26157
  Sterimol/B4: 6.03667  Sterimol/L: 21.9159 
 
 Surface and Volume Properties
  Accessible surface: 654.354  Positive charged surface: 378.042  Negative charged surface: 276.312  Volume: 366.75
  Hydrophobic surface: 479.172  Hydrophilic surface: 175.182
 
 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


MMs01690712
ENAMINE-ZINC06649493