MMsINC Database Search


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

MMsINC code: MMs01122020

Type: Tautomer
Formula: C₁₉H₂₂N₄

SMILES:

n12C=CC=Nc1nc(-c1cc(ccc1)C)c2NC1CCCCC1

InChI:

InChI=1/C19H22N4/c1-14-7-5-8-15(13-14)17-18(21-16-9-3-2-4-10-16)23-12-6-11-20-19(23)22-17/h5-8,11-13,16,21H,2-4,9-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=173.569 kcal/mol

Physical Properties
Molecular Weight: 306.413 g/mol	logS: -5.51106	SlogP: 4.78972	Reactive groups: 0

Topological Properties
Globularity: 0.0664329	Sterimol/B1: 2.66137	Sterimol/B2: 3.96659	Sterimol/B3: 4.67718
Sterimol/B4: 6.74734	Sterimol/L: 15.4998

Surface and Volume Properties
Accessible surface: 555.704	Positive charged surface: 374.099	Negative charged surface: 181.605	Volume: 311.75
Hydrophobic surface: 474.182	Hydrophilic surface: 81.522

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

Parent related molecule:

MMs01122019
COMGENEX-ZINC00320559