MMsINC Database Search


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MMsINC code: MMs00059617

Type: Neutral
Formula: C₂₀H₁₉N₃O₂

SMILES:

O(CC)c1ccc(NC(=O)Cn2c3c(cccc3)c(C#N)c2C)cc1

InChI:

InChI=1/C20H19N3O2/c1-3-25-16-10-8-15(9-11-16)22-20(24)13-23-14(2)18(12-21)17-6-4-5-7-19(17)23/h4-11H,3,13H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.4915 kcal/mol

Physical Properties
Molecular Weight: 333.391 g/mol	logS: -4.60713	SlogP: 4.1252	Reactive groups: 0

Topological Properties
Globularity: 0.0732126	Sterimol/B1: 3.71677	Sterimol/B2: 4.62005	Sterimol/B3: 4.96764
Sterimol/B4: 5.75185	Sterimol/L: 17.9616

Surface and Volume Properties
Accessible surface: 624.419	Positive charged surface: 369.777	Negative charged surface: 249.153	Volume: 330.625
Hydrophobic surface: 486.712	Hydrophilic surface: 137.707

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.