MMsINC Database Search


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

MMsINC code: MMs00239736

Type: Neutral
Formula: C₂₀H₁₉N₃O₂

SMILES:

O(C)c1cc(Nc2ncccc2C(=O)NCc2ccccc2)ccc1

InChI:

InChI=1/C20H19N3O2/c1-25-17-10-5-9-16(13-17)23-19-18(11-6-12-21-19)20(24)22-14-15-7-3-2-4-8-15/h2-13H,14H2,1H3,(H,21,23)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0416 kcal/mol

Physical Properties
Molecular Weight: 333.391 g/mol	logS: -4.02273	SlogP: 4.0302	Reactive groups: 0

Topological Properties
Globularity: 0.0382997	Sterimol/B1: 2.37365	Sterimol/B2: 3.13406	Sterimol/B3: 4.39467
Sterimol/B4: 8.05655	Sterimol/L: 19.2001

Surface and Volume Properties
Accessible surface: 622.334	Positive charged surface: 408.393	Negative charged surface: 213.941	Volume: 327.75
Hydrophobic surface: 554.976	Hydrophilic surface: 67.358

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.