MMsINC Database Search


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MMsINC code: MMs00986327

Type: Neutral
Formula: C₂₁H₂₂N₂O₄

SMILES:

O(CC(=O)NCc1ccc(OCC)cc1)C1=CC(=O)N(c2c1cccc2)C

InChI:

InChI=1/C21H22N2O4/c1-3-26-16-10-8-15(9-11-16)13-22-20(24)14-27-19-12-21(25)23(2)18-7-5-4-6-17(18)19/h4-12H,3,13-14H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5375 kcal/mol

Physical Properties
Molecular Weight: 366.417 g/mol	logS: -4.51367	SlogP: 3.002	Reactive groups: 0

Topological Properties
Globularity: 0.0226454	Sterimol/B1: 3.06806	Sterimol/B2: 3.6471	Sterimol/B3: 4.35794
Sterimol/B4: 6.41435	Sterimol/L: 21.3806

Surface and Volume Properties
Accessible surface: 668.966	Positive charged surface: 442.853	Negative charged surface: 226.113	Volume: 354.375
Hydrophobic surface: 536.291	Hydrophilic surface: 132.675

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.