MMsINC Database Search


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MMsINC code: MMs00515852

Type: Neutral
Formula: C₂₁H₂₄N₂O₄

SMILES:

O(C)c1cc(ccc1OC)C(=O)NCCc1c2cc(OC)ccc2[nH]c1C

InChI:

InChI=1/C21H24N2O4/c1-13-16(17-12-15(25-2)6-7-18(17)23-13)9-10-22-21(24)14-5-8-19(26-3)20(11-14)27-4/h5-8,11-12,23H,9-10H2,1-4H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.2599 kcal/mol

Physical Properties
Molecular Weight: 368.433 g/mol	logS: -4.11481	SlogP: 3.47459	Reactive groups: 0

Topological Properties
Globularity: 0.0954957	Sterimol/B1: 2.08642	Sterimol/B2: 4.60775	Sterimol/B3: 4.95661
Sterimol/B4: 10.056	Sterimol/L: 18.5394

Surface and Volume Properties
Accessible surface: 672.05	Positive charged surface: 490.894	Negative charged surface: 176.161	Volume: 360.875
Hydrophobic surface: 571.555	Hydrophilic surface: 100.495

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.