MMsINC Database Search


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

MMsINC code: MMs00355197

Type: Neutral
Formula: C₁₈H₂₀N₄O₂

SMILES:

O=C(NN\C(=C/C(=O)Nc1ncccc1)\C)CCc1ccccc1

InChI:

InChI=1/C18H20N4O2/c1-14(13-18(24)20-16-9-5-6-12-19-16)21-22-17(23)11-10-15-7-3-2-4-8-15/h2-9,12-13,21H,10-11H2,1H3,(H,22,23)(H,19,20,24)/b14-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4305 kcal/mol

Physical Properties
Molecular Weight: 324.384 g/mol	logS: -2.79997	SlogP: 2.17747	Reactive groups: 0

Topological Properties
Globularity: 0.027002	Sterimol/B1: 2.27295	Sterimol/B2: 3.25804	Sterimol/B3: 4.04054
Sterimol/B4: 9.00285	Sterimol/L: 20.2653

Surface and Volume Properties
Accessible surface: 630.284	Positive charged surface: 393.427	Negative charged surface: 236.857	Volume: 320.25
Hydrophobic surface: 521.904	Hydrophilic surface: 108.38

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs00355198
ASINEX-ZINC04600943