MMsINC Database Search


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

MMsINC code: MMs02760219

Type: Neutral
Formula: C₂₀H₁₇N₃O₂

SMILES:

O=C(N(C(=O)c1ccccc1)c1ncc(nc1C)C)c1ccccc1

InChI:

InChI=1/C20H17N3O2/c1-14-13-21-18(15(2)22-14)23(19(24)16-9-5-3-6-10-16)20(25)17-11-7-4-8-12-17/h3-13H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=191.049 kcal/mol

Physical Properties
Molecular Weight: 331.375 g/mol	logS: -3.82585	SlogP: 3.58064	Reactive groups: 0

Topological Properties
Globularity: 0.127875	Sterimol/B1: 1.969	Sterimol/B2: 3.51043	Sterimol/B3: 4.33757
Sterimol/B4: 9.22818	Sterimol/L: 14.5266

Surface and Volume Properties
Accessible surface: 535.055	Positive charged surface: 298.65	Negative charged surface: 236.404	Volume: 315.5
Hydrophobic surface: 462.476	Hydrophilic surface: 72.579

Pharmacophoric Properties
Hydrogen bond donors: 0	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.