MMsINC Database Search


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MMsINC code: MMs00645993

Type: Neutral
Formula: C₂₀H₂₄N₂O₄

SMILES:

O(CC)c1cc(NC(=O)CC)c(OCC)cc1NC(=O)c1ccccc1

InChI:

InChI=1/C20H24N2O4/c1-4-19(23)21-15-12-18(26-6-3)16(13-17(15)25-5-2)22-20(24)14-10-8-7-9-11-14/h7-13H,4-6H2,1-3H3,(H,21,23)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.599 kcal/mol

Physical Properties
Molecular Weight: 356.422 g/mol	logS: -4.52127	SlogP: 4.0848	Reactive groups: 0

Topological Properties
Globularity: 0.0398434	Sterimol/B1: 2.48945	Sterimol/B2: 4.01633	Sterimol/B3: 5.99789
Sterimol/B4: 8.53671	Sterimol/L: 18.5598

Surface and Volume Properties
Accessible surface: 673.43	Positive charged surface: 462.6	Negative charged surface: 210.83	Volume: 352.625
Hydrophobic surface: 533.631	Hydrophilic surface: 139.799

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.