MMsINC Database Search


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

MMsINC code: MMs01261912

Type: Neutral
Formula: C₂₁H₁₆N₂O₄

SMILES:

O=C1N(CCOC(=O)c2cc(nc3c2cccc3)C)C(=O)c2c1cccc2

InChI:

InChI=1/C21H16N2O4/c1-13-12-17(14-6-4-5-9-18(14)22-13)21(26)27-11-10-23-19(24)15-7-2-3-8-16(15)20(23)25/h2-9,12H,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0196 kcal/mol

Physical Properties
Molecular Weight: 360.369 g/mol	logS: -5.01273	SlogP: 2.99622	Reactive groups: 0

Topological Properties
Globularity: 0.101232	Sterimol/B1: 2.29554	Sterimol/B2: 2.92081	Sterimol/B3: 5.2238
Sterimol/B4: 8.2923	Sterimol/L: 16.3455

Surface and Volume Properties
Accessible surface: 596.003	Positive charged surface: 344.511	Negative charged surface: 246.45	Volume: 333.625
Hydrophobic surface: 488.329	Hydrophilic surface: 107.674

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.