MMsINC Database Search


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MMsINC code: MMs00239846

Type: Neutral
Formula: C₂₀H₁₉N₃O₂

SMILES:

O(C)c1ccc(Nc2ncc(cc2)C(=O)NCc2ccccc2)cc1

InChI:

InChI=1/C20H19N3O2/c1-25-18-10-8-17(9-11-18)23-19-12-7-16(14-21-19)20(24)22-13-15-5-3-2-4-6-15/h2-12,14H,13H2,1H3,(H,21,23)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0091 kcal/mol

Physical Properties
Molecular Weight: 333.391 g/mol	logS: -4.02273	SlogP: 4.0302	Reactive groups: 0

Topological Properties
Globularity: 0.0385226	Sterimol/B1: 2.68972	Sterimol/B2: 3.49249	Sterimol/B3: 3.79672
Sterimol/B4: 8.69878	Sterimol/L: 17.2506

Surface and Volume Properties
Accessible surface: 625.701	Positive charged surface: 406.137	Negative charged surface: 219.564	Volume: 328.5
Hydrophobic surface: 537.775	Hydrophilic surface: 87.926

Pharmacophoric Properties
Hydrogen bond donors: 2	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.