MMsINC Database Search


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MMsINC code: MMs00797591

Type: Neutral
Formula: C₂₀H₂₂N₂O₄

SMILES:

O1CCN(CC1)C(=O)c1ccccc1NC(=O)C(Oc1ccccc1)C

InChI:

InChI=1/C20H22N2O4/c1-15(26-16-7-3-2-4-8-16)19(23)21-18-10-6-5-9-17(18)20(24)22-11-13-25-14-12-22/h2-10,15H,11-14H2,1H3,(H,21,23)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.815 kcal/mol

Physical Properties
Molecular Weight: 354.406 g/mol	logS: -4.09052	SlogP: 2.565	Reactive groups: 0

Topological Properties
Globularity: 0.0629213	Sterimol/B1: 2.34058	Sterimol/B2: 4.99993	Sterimol/B3: 5.53171
Sterimol/B4: 6.93101	Sterimol/L: 16.4732

Surface and Volume Properties
Accessible surface: 618.579	Positive charged surface: 402.898	Negative charged surface: 215.681	Volume: 341
Hydrophobic surface: 532.113	Hydrophilic surface: 86.466

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.