MMsINC Database Search


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MMsINC code: MMs00208184

Type: Neutral
Formula: C₂₂H₁₉N₃O₃

SMILES:

o1cccc1CNC(=O)c1cn(nc1-c1ccc(OC)cc1)-c1ccccc1

InChI:

InChI=1/C22H19N3O3/c1-27-18-11-9-16(10-12-18)21-20(22(26)23-14-19-8-5-13-28-19)15-25(24-21)17-6-3-2-4-7-17/h2-13,15H,14H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.3603 kcal/mol

Physical Properties
Molecular Weight: 373.412 g/mol	logS: -5.64995	SlogP: 4.3373	Reactive groups: 0

Topological Properties
Globularity: 0.0366831	Sterimol/B1: 2.57788	Sterimol/B2: 3.96719	Sterimol/B3: 6.25394
Sterimol/B4: 9.04332	Sterimol/L: 16.2943

Surface and Volume Properties
Accessible surface: 672.88	Positive charged surface: 382.4	Negative charged surface: 290.48	Volume: 359.25
Hydrophobic surface: 586.837	Hydrophilic surface: 86.043

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.