MMsINC Database Search


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MMsINC code: MMs00411921

Type: Neutral
Formula: C₂₀H₂₂N₄

SMILES:

n1ccccc1NCc1cc(C)c(cc1C)CNc1ncccc1

InChI:

InChI=1/C20H22N4/c1-15-11-18(14-24-20-8-4-6-10-22-20)16(2)12-17(15)13-23-19-7-3-5-9-21-19/h3-12H,13-14H2,1-2H3,(H,21,23)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4374 kcal/mol

Physical Properties
Molecular Weight: 318.424 g/mol	logS: -3.56768	SlogP: 4.85044	Reactive groups: 0

Topological Properties
Globularity: 0.0769261	Sterimol/B1: 2.28088	Sterimol/B2: 2.45822	Sterimol/B3: 5.63895
Sterimol/B4: 7.04919	Sterimol/L: 19.9261

Surface and Volume Properties
Accessible surface: 611.897	Positive charged surface: 403.129	Negative charged surface: 208.768	Volume: 332
Hydrophobic surface: 527.84	Hydrophilic surface: 84.057

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00411922
ASINEX-ZINC04952728