MMsINC Database Search


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

MMsINC code: MMs02008216

Type: Neutral
Formula: C₂₂H₂₀N₄O₂

SMILES:

O(CC)c1ccc(cc1)C(=O)Nc1cc(ccc1C)-c1nc2n(c1)C=CC=N2

InChI:

InChI=1/C22H20N4O2/c1-3-28-18-9-7-16(8-10-18)21(27)24-19-13-17(6-5-15(19)2)20-14-26-12-4-11-23-22(26)25-20/h4-14H,3H2,1-2H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.137 kcal/mol

Physical Properties
Molecular Weight: 372.428 g/mol	logS: -5.96633	SlogP: 4.69612	Reactive groups: 0

Topological Properties
Globularity: 0.0110559	Sterimol/B1: 2.49717	Sterimol/B2: 3.43282	Sterimol/B3: 4.67495
Sterimol/B4: 7.80894	Sterimol/L: 21.0729

Surface and Volume Properties
Accessible surface: 668.127	Positive charged surface: 404.78	Negative charged surface: 263.346	Volume: 360.5
Hydrophobic surface: 519.689	Hydrophilic surface: 148.438

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: no related molecules available.