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ENAMINE-ZINC03345131

 MMsINC code: MMs01385730
Type: Neutral
Formula: C23H21N3O2
SMILES:   OC(=O)c1c2c(nc(c1)-c1ccc(cc1)C)n(nc2C)-c1ccc(cc1C)C
InChI:   InChI=1/C23H21N3O2/c1-13-5-8-17(9-6-13)19-12-18(23(27)28)21-16(4)25-26(22(21)24-19)20-10-7-14(2)11-15(20)3/h5-12H,1-4H3,(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.088 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.44 g/mol  logS: -7.15067  SlogP: 5.01938  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0474314  Sterimol/B1: 3.31564  Sterimol/B2: 3.48631  Sterimol/B3: 3.52897
  Sterimol/B4: 10.2724  Sterimol/L: 15.4445 
 
 Surface and Volume Properties
  Accessible surface: 648.985  Positive charged surface: 370.437  Negative charged surface: 267.244  Volume: 366.375
  Hydrophobic surface: 553.571  Hydrophilic surface: 95.414
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Ions/Tautomers related molecules


MMs01385731
ENAMINE-ZINC03345131