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SPECS-ZINC00386945

 MMsINC code: MMs03932944
Type: Ionized
Formula: C20H17N3O2
SMILES:   O=C([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

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.2283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.375 g/mol  logS: -5.28426  SlogP: 2.07004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121076  Sterimol/B1: 2.20082  Sterimol/B2: 3.53948  Sterimol/B3: 4.92108
  Sterimol/B4: 9.57119  Sterimol/L: 15.7788 
 
 Surface and Volume Properties
  Accessible surface: 571.216  Positive charged surface: 315.332  Negative charged surface: 255.884  Volume: 321.25
  Hydrophobic surface: 450.888  Hydrophilic surface: 120.328
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs03932943
SPECS-ZINC00386945