MMsINC Database Search


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MMsINC code: MMs00191389

Type: Neutral
Formula: C₂₂H₁₉N₃O₂

SMILES:

o1c2cc(C)c(cc2nc1-c1cc(NC(=O)c2cccnc2)c(cc1)C)C

InChI:

InChI=1/C22H19N3O2/c1-13-6-7-16(11-18(13)24-21(26)17-5-4-8-23-12-17)22-25-19-9-14(2)15(3)10-20(19)27-22/h4-12H,1-3H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.249 kcal/mol

Physical Properties
Molecular Weight: 357.413 g/mol	logS: -6.52071	SlogP: 5.06736	Reactive groups: 0

Topological Properties
Globularity: 0.00920672	Sterimol/B1: 2.56211	Sterimol/B2: 2.64286	Sterimol/B3: 2.73316
Sterimol/B4: 9.62671	Sterimol/L: 18.3601

Surface and Volume Properties
Accessible surface: 641.23	Positive charged surface: 397.187	Negative charged surface: 244.042	Volume: 347.125
Hydrophobic surface: 556.627	Hydrophilic surface: 84.603

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.