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CHEMBRIDGE-ZINC00440590

 MMsINC code: MMs00615980
Type: Tautomer
Formula: C19H19N3O2
SMILES:   O=C/1N(C(=O)c2c(cccc2)\C\1=C\NN(C)C)c1ccc(cc1)C
InChI:   InChI=1/C19H19N3O2/c1-13-8-10-14(11-9-13)22-18(23)16-7-5-4-6-15(16)17(19(22)24)12-20-21(2)3/h4-12,20H,1-3H3/b17-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.38 g/mol  logS: -3.87291  SlogP: 2.58912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0564803  Sterimol/B1: 3.5765  Sterimol/B2: 3.64792  Sterimol/B3: 3.72764
  Sterimol/B4: 7.49015  Sterimol/L: 16.4028 
 
 Surface and Volume Properties
  Accessible surface: 575.009  Positive charged surface: 378.051  Negative charged surface: 196.958  Volume: 315.125
  Hydrophobic surface: 510.372  Hydrophilic surface: 64.637
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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:


MMs00615979
CHEMBRIDGE-ZINC00440590