MMsINC Database Search


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MMsINC code: MMs00727235

Type: Neutral
Formula: C₂₂H₁₉N₃O₂

SMILES:

o1c2cccnc2nc1-c1cc(C)c(NC(=O)c2cc(cc(c2)C)C)cc1

InChI:

InChI=1/C22H19N3O2/c1-13-9-14(2)11-17(10-13)21(26)24-18-7-6-16(12-15(18)3)22-25-20-19(27-22)5-4-8-23-20/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)=102.478 kcal/mol

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

Topological Properties
Globularity: 0.0103994	Sterimol/B1: 2.56877	Sterimol/B2: 2.69765	Sterimol/B3: 3.68733
Sterimol/B4: 7.23764	Sterimol/L: 20.1557

Surface and Volume Properties
Accessible surface: 644.923	Positive charged surface: 391.574	Negative charged surface: 253.35	Volume: 349.625
Hydrophobic surface: 553.503	Hydrophilic surface: 91.42

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.