MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02083320

Type: Neutral
Formula: C₂₀H₂₂N₄O₂

SMILES:

O=C(Nc1ccc(N(C)C)cc1)C(=O)NCCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C20H22N4O2/c1-24(2)16-9-7-15(8-10-16)23-20(26)19(25)21-12-11-14-13-22-18-6-4-3-5-17(14)18/h3-10,13,22H,11-12H2,1-2H3,(H,21,25)(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.7912 kcal/mol

Physical Properties
Molecular Weight: 350.422 g/mol	logS: -3.80622	SlogP: 2.53127	Reactive groups: 0

Topological Properties
Globularity: 0.0305022	Sterimol/B1: 2.6978	Sterimol/B2: 3.03917	Sterimol/B3: 4.2166
Sterimol/B4: 5.64116	Sterimol/L: 21.5556

Surface and Volume Properties
Accessible surface: 648.784	Positive charged surface: 442.345	Negative charged surface: 201.887	Volume: 347
Hydrophobic surface: 503.122	Hydrophilic surface: 145.662

Pharmacophoric Properties
Hydrogen bond donors: 3	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.