MMsINC Database Search


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MMsINC code: MMs00731681

Type: Neutral
Formula: C₂₀H₁₉N₃O

SMILES:

O=C(N1CCN(CC1)c1ccccc1)c1nc2c(cc1)cccc2

InChI:

InChI=1/C20H19N3O/c24-20(19-11-10-16-6-4-5-9-18(16)21-19)23-14-12-22(13-15-23)17-7-2-1-3-8-17/h1-11H,12-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=182.908 kcal/mol

Physical Properties
Molecular Weight: 317.392 g/mol	logS: -4.03707	SlogP: 3.1972	Reactive groups: 0

Topological Properties
Globularity: 0.0437109	Sterimol/B1: 2.23151	Sterimol/B2: 3.54977	Sterimol/B3: 4.52937
Sterimol/B4: 6.63225	Sterimol/L: 16.6248

Surface and Volume Properties
Accessible surface: 560.891	Positive charged surface: 347.249	Negative charged surface: 208.51	Volume: 312.875
Hydrophobic surface: 497.954	Hydrophilic surface: 62.937

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.