MMsINC Database Search


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

MMsINC code: MMs00511532

Type: Neutral
Formula: C₂₁H₁₅N₃O₃

SMILES:

O=C1N(C(=O)c2c1cc(cc2)C(=O)Nc1ncccc1)c1cc(ccc1)C

InChI:

InChI=1/C21H15N3O3/c1-13-5-4-6-15(11-13)24-20(26)16-9-8-14(12-17(16)21(24)27)19(25)23-18-7-2-3-10-22-18/h2-12H,1H3,(H,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.9477 kcal/mol

Physical Properties
Molecular Weight: 357.369 g/mol	logS: -5.25562	SlogP: 3.44292	Reactive groups: 0

Topological Properties
Globularity: 0.00154723	Sterimol/B1: 2.24937	Sterimol/B2: 2.51752	Sterimol/B3: 3.04824
Sterimol/B4: 5.97284	Sterimol/L: 20.4991

Surface and Volume Properties
Accessible surface: 606.117	Positive charged surface: 340.4	Negative charged surface: 265.717	Volume: 326.875
Hydrophobic surface: 483.691	Hydrophilic surface: 122.426

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.