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ENAMINE-ZINC03416134

 MMsINC code: MMs01428946
Type: Neutral
Formula: C23H19N3O2
SMILES:   O1c2c(CC1(C)C)cccc2Oc1nc(nc2c1cccc2)-c1cccnc1
InChI:   InChI=1/C23H19N3O2/c1-23(2)13-15-7-5-11-19(20(15)28-23)27-22-17-9-3-4-10-18(17)25-21(26-22)16-8-6-12-24-14-16/h3-12,14H,13H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.424 g/mol  logS: -6.54458  SlogP: 5.19757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.306414  Sterimol/B1: 2.23382  Sterimol/B2: 3.77863  Sterimol/B3: 8.34507
  Sterimol/B4: 9.55396  Sterimol/L: 13.5998 
 
 Surface and Volume Properties
  Accessible surface: 607.673  Positive charged surface: 394.65  Negative charged surface: 204.497  Volume: 356
  Hydrophobic surface: 532.974  Hydrophilic surface: 74.699
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.