MMsINC Database Search


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MMsINC code: MMs00528218

Type: Neutral
Formula: C₂₂H₁₉N₃O₂

SMILES:

O(c1nc(cc(C)c1C#N)C)c1cc(NC(=O)c2ccc(cc2)C)ccc1

InChI:

InChI=1/C22H19N3O2/c1-14-7-9-17(10-8-14)21(26)25-18-5-4-6-19(12-18)27-22-20(13-23)15(2)11-16(3)24-22/h4-12H,1-3H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.749 kcal/mol

Physical Properties
Molecular Weight: 357.413 g/mol	logS: -5.80286	SlogP: 4.92314	Reactive groups: 0

Topological Properties
Globularity: 0.0878152	Sterimol/B1: 3.63859	Sterimol/B2: 3.86088	Sterimol/B3: 5.76265
Sterimol/B4: 7.15812	Sterimol/L: 18.4369

Surface and Volume Properties
Accessible surface: 657.033	Positive charged surface: 379.116	Negative charged surface: 277.916	Volume: 351.5
Hydrophobic surface: 548.912	Hydrophilic surface: 108.121

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.