MMsINC Database Search


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MMsINC code: MMs00689945

Type: Neutral
Formula: C₂₂H₁₉N₃O₂

SMILES:

o1c2cccnc2nc1-c1cc(NC(=O)c2cc(C)c(cc2)C)c(cc1)C

InChI:

InChI=1/C22H19N3O2/c1-13-6-8-16(11-15(13)3)21(26)24-18-12-17(9-7-14(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)=109.631 kcal/mol

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

Topological Properties
Globularity: 0.013791	Sterimol/B1: 2.34562	Sterimol/B2: 3.66276	Sterimol/B3: 4.88714
Sterimol/B4: 7.75825	Sterimol/L: 18.7194

Surface and Volume Properties
Accessible surface: 637.835	Positive charged surface: 381.292	Negative charged surface: 256.544	Volume: 345.25
Hydrophobic surface: 547.96	Hydrophilic surface: 89.875

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.