MMsINC Database Search


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MMsINC code: MMs00191391

Type: Neutral
Formula: C₂₂H₁₉N₃O₂

SMILES:

o1c2c(nc1-c1cccc(NC(=O)c3cccnc3)c1C)cc(cc2C)C

InChI:

InChI=1/C22H19N3O2/c1-13-10-14(2)20-19(11-13)25-22(27-20)17-7-4-8-18(15(17)3)24-21(26)16-6-5-9-23-12-16/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)=106.195 kcal/mol

Physical Properties
Molecular Weight: 357.413 g/mol	logS: -6.20726	SlogP: 5.06736	Reactive groups: 0

Topological Properties
Globularity: 0.0424193	Sterimol/B1: 2.45082	Sterimol/B2: 4.90225	Sterimol/B3: 5.48885
Sterimol/B4: 5.60377	Sterimol/L: 19.686

Surface and Volume Properties
Accessible surface: 630.15	Positive charged surface: 392.008	Negative charged surface: 238.141	Volume: 347
Hydrophobic surface: 549.739	Hydrophilic surface: 80.411

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.