MMsINC Database Search


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

MMsINC code: MMs01227920

Type: Neutral
Formula: C₂₀H₂₄N₄

SMILES:

n1c2cc(\N=C\c3ccc(N(C)C)cc3)ccc2n(c1)C(C)(C)C

InChI:

InChI=1/C20H24N4/c1-20(2,3)24-14-22-18-12-16(8-11-19(18)24)21-13-15-6-9-17(10-7-15)23(4)5/h6-14H,1-5H3/b21-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.2208 kcal/mol

Physical Properties
Molecular Weight: 320.44 g/mol	logS: -4.53237	SlogP: 4.9194	Reactive groups: 0

Topological Properties
Globularity: 0.0245883	Sterimol/B1: 2.89083	Sterimol/B2: 3.88495	Sterimol/B3: 3.92007
Sterimol/B4: 4.10867	Sterimol/L: 19.8023

Surface and Volume Properties
Accessible surface: 614.474	Positive charged surface: 434.979	Negative charged surface: 179.494	Volume: 337
Hydrophobic surface: 516.247	Hydrophilic surface: 98.227

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.