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CHEMBLOCK-ZINC04776140

 MMsINC code: MMs00578898
Type: Neutral
Formula: C19H17N3O2
SMILES:   O(C)c1cc2c3c([nH]c2cc1)C1(NCC3)c2c(NC1=O)cccc2
InChI:   InChI=1/C19H17N3O2/c1-24-11-6-7-15-13(10-11)12-8-9-20-19(17(12)21-15)14-4-2-3-5-16(14)22-18(19)23/h2-7,10,20-21H,8-9H2,1H3,(H,22,23)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.5724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.364 g/mol  logS: -3.92128  SlogP: 2.82937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106511  Sterimol/B1: 3.56959  Sterimol/B2: 4.03943  Sterimol/B3: 4.27701
  Sterimol/B4: 6.43928  Sterimol/L: 15.6665 
 
 Surface and Volume Properties
  Accessible surface: 539.639  Positive charged surface: 359.298  Negative charged surface: 173.683  Volume: 296.75
  Hydrophobic surface: 434.23  Hydrophilic surface: 105.409
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00578899
CHEMBLOCK-ZINC04776140