MMsINC Database Search


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MMsINC code: MMs00986481

Type: Neutral
Formula: C₂₁H₂₂N₂O₄

SMILES:

O(CC)c1ccccc1NC(=O)COC1=CC(=O)N(c2c1cccc2)CC

InChI:

InChI=1/C21H22N2O4/c1-3-23-17-11-7-5-9-15(17)19(13-21(23)25)27-14-20(24)22-16-10-6-8-12-18(16)26-4-2/h5-13H,3-4,14H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.34 kcal/mol

Physical Properties
Molecular Weight: 366.417 g/mol	logS: -4.89684	SlogP: 3.448	Reactive groups: 0

Topological Properties
Globularity: 0.023747	Sterimol/B1: 2.28115	Sterimol/B2: 3.02298	Sterimol/B3: 3.81411
Sterimol/B4: 7.76915	Sterimol/L: 17.4156

Surface and Volume Properties
Accessible surface: 659.337	Positive charged surface: 422.594	Negative charged surface: 236.744	Volume: 353
Hydrophobic surface: 528.858	Hydrophilic surface: 130.479

Pharmacophoric Properties
Hydrogen bond donors: 1	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.