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SPECS-ZINC00386945

 MMsINC code: MMs03932943
Type: Neutral
Formula: C20H18N3O2+
SMILES:   OC(=O)c1ccc(cc1)Cn1c2c([n+]3nc(C)c(cc13)C)cccc2
InChI:   InChI=1/C20H17N3O2/c1-13-11-19-22(12-15-7-9-16(10-8-15)20(24)25)17-5-3-4-6-18(17)23(19)21-14(13)2/h3-11H,12H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.383 g/mol  logS: -5.02381  SlogP: 3.40474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130982  Sterimol/B1: 2.07959  Sterimol/B2: 3.52234  Sterimol/B3: 4.12269
  Sterimol/B4: 10.0692  Sterimol/L: 14.8866 
 
 Surface and Volume Properties
  Accessible surface: 576.607  Positive charged surface: 340.974  Negative charged surface: 235.633  Volume: 320.25
  Hydrophobic surface: 437.686  Hydrophilic surface: 138.921
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03932944
SPECS-ZINC00386945