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PUBCHEM-ZINC05932644

 MMsINC code: MMs03450557
Type: Neutral
Formula: C20H18N2O3
SMILES:   Oc1ccc2n(c3c(c2c1CN(C)C)C(=O)c1c(cccc1)C3=O)C
InChI:   InChI=1/C20H18N2O3/c1-21(2)10-13-15(23)9-8-14-16(13)17-18(22(14)3)20(25)12-7-5-4-6-11(12)19(17)24/h4-9,23H,10H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.0303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.375 g/mol  logS: -3.73133  SlogP: 3.3465  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0508454  Sterimol/B1: 2.00773  Sterimol/B2: 3.23794  Sterimol/B3: 3.33339
  Sterimol/B4: 9.4716  Sterimol/L: 14.1816 
 
 Surface and Volume Properties
  Accessible surface: 534.465  Positive charged surface: 365.193  Negative charged surface: 165.087  Volume: 316.25
  Hydrophobic surface: 448.32  Hydrophilic surface: 86.145
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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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Ions/Tautomers related molecules


MMs03450558
PUBCHEM-ZINC05932644