MMsINC Database Search


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

MMsINC code: MMs01563707

Type: Neutral
Formula: C₂₀H₂₂N₄O₂

SMILES:

O=C/1N(C(=O)c2c(cccc2)\C\1=C\NCCCN(C)C)c1ncccc1

InChI:

InChI=1/C20H22N4O2/c1-23(2)13-7-11-21-14-17-15-8-3-4-9-16(15)19(25)24(20(17)26)18-10-5-6-12-22-18/h3-6,8-10,12,14,21H,7,11,13H2,1-2H3/b17-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.177 kcal/mol

Physical Properties
Molecular Weight: 350.422 g/mol	logS: -2.96047	SlogP: 2.1508	Reactive groups: 0

Topological Properties
Globularity: 0.0391724	Sterimol/B1: 3.26345	Sterimol/B2: 4.06419	Sterimol/B3: 6.92109
Sterimol/B4: 7.27162	Sterimol/L: 16.5894

Surface and Volume Properties
Accessible surface: 648.913	Positive charged surface: 453.342	Negative charged surface: 195.571	Volume: 343.875
Hydrophobic surface: 571.997	Hydrophilic surface: 76.916

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs01563708
ENAMINE-ZINC04906191