MMsINC Database Search


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MMsINC code: MMs00147025

Type: Neutral
Formula: C₂₁H₂₀N₂O₅

SMILES:

o1cccc1CNC(=O)c1ccccc1NC(=O)c1cc(OC)cc(OC)c1

InChI:

InChI=1/C21H20N2O5/c1-26-16-10-14(11-17(12-16)27-2)20(24)23-19-8-4-3-7-18(19)21(25)22-13-15-6-5-9-28-15/h3-12H,13H2,1-2H3,(H,22,25)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.9198 kcal/mol

Physical Properties
Molecular Weight: 380.4 g/mol	logS: -5.12123	SlogP: 3.7455	Reactive groups: 0

Topological Properties
Globularity: 0.0300467	Sterimol/B1: 2.52796	Sterimol/B2: 4.0925	Sterimol/B3: 5.73174
Sterimol/B4: 7.17566	Sterimol/L: 19.2764

Surface and Volume Properties
Accessible surface: 663.122	Positive charged surface: 425.499	Negative charged surface: 237.622	Volume: 354.5
Hydrophobic surface: 560.815	Hydrophilic surface: 102.307

Pharmacophoric Properties
Hydrogen bond donors: 2	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.