MMsINC Database Search


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

MMsINC code: MMs02799380

Type: Neutral
Formula: C₂₀H₁₈N₄O₃

SMILES:

O(C)c1ccc(cc1)C(=O)Nc1ncc(NC(=O)c2ncccc2)c(c1)C

InChI:

InChI=1/C20H18N4O3/c1-13-11-18(24-19(25)14-6-8-15(27-2)9-7-14)22-12-17(13)23-20(26)16-5-3-4-10-21-16/h3-12H,1-2H3,(H,23,26)(H,22,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.598 kcal/mol

Physical Properties
Molecular Weight: 362.389 g/mol	logS: -3.48361	SlogP: 3.29822	Reactive groups: 0

Topological Properties
Globularity: 0.00715121	Sterimol/B1: 2.13057	Sterimol/B2: 2.25373	Sterimol/B3: 3.17254
Sterimol/B4: 7.52042	Sterimol/L: 22.4016

Surface and Volume Properties
Accessible surface: 642.395	Positive charged surface: 423.569	Negative charged surface: 218.826	Volume: 340
Hydrophobic surface: 528.877	Hydrophilic surface: 113.518

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.