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ENAMINE-ZINC07015898

 MMsINC code: MMs01720806
Type: Neutral
Formula: C23H19N3O5
SMILES:   O=C1N(C)C2(N(c3c1cccc3)C(=O)CC2)C(OCC(=O)c1c2c([nH]c1)cccc2)
=O
InChI:   InChI=1/C23H19N3O5/c1-25-21(29)15-7-3-5-9-18(15)26-20(28)10-11-23(25,26)22(30)31-13-19(27)16-12-24-17-8-4-2-6-14(16)17/h2-9,12,24H,10-11,13H2,1H3/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.044 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.421 g/mol  logS: -4.75577  SlogP: 2.5027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123281  Sterimol/B1: 2.4139  Sterimol/B2: 3.12303  Sterimol/B3: 6.19985
  Sterimol/B4: 7.74441  Sterimol/L: 17.3442 
 
 Surface and Volume Properties
  Accessible surface: 645.314  Positive charged surface: 371.011  Negative charged surface: 268.898  Volume: 375.25
  Hydrophobic surface: 486.269  Hydrophilic surface: 159.045
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.