MMsINC Database Search


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

MMsINC code: MMs01014864

Type: Neutral
Formula: C₂₀H₁₉N₃O₃

SMILES:

O(C)c1ccccc1C(=O)Nc1cc2c(N=C3N(CCCC3)C2=O)cc1

InChI:

InChI=1/C20H19N3O3/c1-26-17-7-3-2-6-14(17)19(24)21-13-9-10-16-15(12-13)20(25)23-11-5-4-8-18(23)22-16/h2-3,6-7,9-10,12H,4-5,8,11H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.0583 kcal/mol

Physical Properties
Molecular Weight: 349.39 g/mol	logS: -4.54013	SlogP: 3.6172	Reactive groups: 0

Topological Properties
Globularity: 0.0222617	Sterimol/B1: 2.22566	Sterimol/B2: 2.30247	Sterimol/B3: 3.95078
Sterimol/B4: 8.20224	Sterimol/L: 18.4332

Surface and Volume Properties
Accessible surface: 602.224	Positive charged surface: 415.782	Negative charged surface: 186.442	Volume: 327.125
Hydrophobic surface: 514.2	Hydrophilic surface: 88.024

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.