MMsINC Database Search


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MMsINC code: MMs00527483

Type: Neutral
Formula: C₂₁H₂₀N₂O₃

SMILES:

O(c1cc(ccc1)CNC(=O)Nc1ccc(OC)cc1)c1ccccc1

InChI:

InChI=1/C21H20N2O3/c1-25-18-12-10-17(11-13-18)23-21(24)22-15-16-6-5-9-20(14-16)26-19-7-3-2-4-8-19/h2-14H,15H2,1H3,(H2,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4743 kcal/mol

Physical Properties
Molecular Weight: 348.402 g/mol	logS: -5.02918	SlogP: 5.0756	Reactive groups: 0

Topological Properties
Globularity: 0.019619	Sterimol/B1: 3.06157	Sterimol/B2: 3.51377	Sterimol/B3: 3.87022
Sterimol/B4: 5.11896	Sterimol/L: 22.6109

Surface and Volume Properties
Accessible surface: 655.375	Positive charged surface: 413.873	Negative charged surface: 241.502	Volume: 342
Hydrophobic surface: 574.777	Hydrophilic surface: 80.598

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.