MMsINC Database Search


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

MMsINC code: MMs01647479

Type: Neutral
Formula: C₂₁H₂₀N₂O₄

SMILES:

o1nc(-c2ccccc2)c(C(=O)NC(Cc2ccccc2)C(OC)=O)c1C

InChI:

InChI=1/C21H20N2O4/c1-14-18(19(23-27-14)16-11-7-4-8-12-16)20(24)22-17(21(25)26-2)13-15-9-5-3-6-10-15/h3-12,17H,13H2,1-2H3,(H,22,24)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.8092 kcal/mol

Physical Properties
Molecular Weight: 364.401 g/mol	logS: -5.12347	SlogP: 3.16409	Reactive groups: 0

Topological Properties
Globularity: 0.0729896	Sterimol/B1: 2.49734	Sterimol/B2: 2.92983	Sterimol/B3: 4.36689
Sterimol/B4: 10.6019	Sterimol/L: 15.7097

Surface and Volume Properties
Accessible surface: 590.771	Positive charged surface: 343.01	Negative charged surface: 247.761	Volume: 350.875
Hydrophobic surface: 521.288	Hydrophilic surface: 69.483

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.