MMsINC Database Search


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MMsINC code: MMs03366788

Type: Neutral
Formula: C₂₀H₂₀N₂O₄

SMILES:

OC=1N(c2c(cccc2)C(=O)C=1C(=O)Nc1ccccc1O)CCCC

InChI:

InChI=1/C20H20N2O4/c1-2-3-12-22-15-10-6-4-8-13(15)18(24)17(20(22)26)19(25)21-14-9-5-7-11-16(14)23/h4-11,23,26H,2-3,12H2,1H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.7509 kcal/mol

Physical Properties
Molecular Weight: 352.39 g/mol	logS: -4.69017	SlogP: 3.6033	Reactive groups: 1

Topological Properties
Globularity: 0.0589118	Sterimol/B1: 2.30284	Sterimol/B2: 2.93298	Sterimol/B3: 4.14711
Sterimol/B4: 9.98612	Sterimol/L: 15.9758

Surface and Volume Properties
Accessible surface: 606.834	Positive charged surface: 372.431	Negative charged surface: 234.403	Volume: 332.75
Hydrophobic surface: 441.644	Hydrophilic surface: 165.19

Pharmacophoric Properties
Hydrogen bond donors: 4	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

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Ions/Tautomers related molecules: no related molecules available.