MMsINC Database Search


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MMsINC code: MMs00672043

Type: Neutral
Formula: C₂₂H₁₉N₃O₂

SMILES:

o1c2cccnc2nc1-c1cc(NC(=O)c2ccc(cc2)C(C)C)ccc1

InChI:

InChI=1/C22H19N3O2/c1-14(2)15-8-10-16(11-9-15)21(26)24-18-6-3-5-17(13-18)22-25-20-19(27-22)7-4-12-23-20/h3-14H,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.1102 kcal/mol

Physical Properties
Molecular Weight: 357.413 g/mol	logS: -8.62638	SlogP: 5.2655	Reactive groups: 0

Topological Properties
Globularity: 0.0213476	Sterimol/B1: 2.02412	Sterimol/B2: 4.34945	Sterimol/B3: 4.60583
Sterimol/B4: 7.67008	Sterimol/L: 20.1631

Surface and Volume Properties
Accessible surface: 651.952	Positive charged surface: 397.057	Negative charged surface: 254.895	Volume: 347.25
Hydrophobic surface: 511.374	Hydrophilic surface: 140.578

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.