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CHEMBLOCK-ZINC00099645

 MMsINC code: MMs00497578
Type: Neutral
Formula: C19H16N2O2
SMILES:   O1c2cc(ccc2OC1)C1NCc2c(-n3c1ccc3)cccc2
InChI:   InChI=1/C19H16N2O2/c1-2-5-15-14(4-1)11-20-19(16-6-3-9-21(15)16)13-7-8-17-18(10-13)23-12-22-17/h1-10,19-20H,11-12H2/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.0973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.349 g/mol  logS: -3.28479  SlogP: 3.7605  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163135  Sterimol/B1: 2.37659  Sterimol/B2: 3.16541  Sterimol/B3: 4.795
  Sterimol/B4: 7.48542  Sterimol/L: 14.6595 
 
 Surface and Volume Properties
  Accessible surface: 520.878  Positive charged surface: 325.501  Negative charged surface: 195.377  Volume: 290.125
  Hydrophobic surface: 416.705  Hydrophilic surface: 104.173
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00497579
CHEMBLOCK-ZINC00099645