MMsINC Database Search


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MMsINC code: MMs00516709

Type: Neutral
Formula: C₂₂H₁₉N₃O₂

SMILES:

o1c2cccnc2nc1-c1cc(NC(=O)c2ccc(cc2C)C)c(cc1)C

InChI:

InChI=1/C22H19N3O2/c1-13-6-9-17(15(3)11-13)21(26)24-18-12-16(8-7-14(18)2)22-25-20-19(27-22)5-4-10-23-20/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)=112.77 kcal/mol

Physical Properties
Molecular Weight: 357.413 g/mol	logS: -8.23033	SlogP: 5.06736	Reactive groups: 0

Topological Properties
Globularity: 0.0215652	Sterimol/B1: 2.49809	Sterimol/B2: 3.6784	Sterimol/B3: 4.0562
Sterimol/B4: 7.87363	Sterimol/L: 19.0032

Surface and Volume Properties
Accessible surface: 638.072	Positive charged surface: 391.174	Negative charged surface: 246.898	Volume: 347.75
Hydrophobic surface: 556.869	Hydrophilic surface: 81.203

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.