MMsINC Database Search


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MMsINC code: MMs01602279

Type: Neutral
Formula: C₂₂H₁₉N₃O₂

SMILES:

O(CC(=O)Nc1n(ncc1)Cc1ccccc1)c1cc2c(cc1)cccc2

InChI:

InChI=1/C22H19N3O2/c26-22(16-27-20-11-10-18-8-4-5-9-19(18)14-20)24-21-12-13-23-25(21)15-17-6-2-1-3-7-17/h1-14H,15-16H2,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.099 kcal/mol

Physical Properties
Molecular Weight: 357.413 g/mol	logS: -5.71878	SlogP: 4.3685	Reactive groups: 0

Topological Properties
Globularity: 0.0349327	Sterimol/B1: 2.19042	Sterimol/B2: 2.25861	Sterimol/B3: 4.9077
Sterimol/B4: 8.60107	Sterimol/L: 19.2899

Surface and Volume Properties
Accessible surface: 641.7	Positive charged surface: 367.145	Negative charged surface: 264.195	Volume: 349.75
Hydrophobic surface: 578.354	Hydrophilic surface: 63.346

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.