MMsINC Database Search


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MMsINC code: MMs01563533

Type: Neutral
Formula: C₂₀H₂₄N₂O₄

SMILES:

O(CC)c1cc(NC(=O)CNc2cc(ccc2)C(=O)C)ccc1OCC

InChI:

InChI=1/C20H24N2O4/c1-4-25-18-10-9-17(12-19(18)26-5-2)22-20(24)13-21-16-8-6-7-15(11-16)14(3)23/h6-12,21H,4-5,13H2,1-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.697 kcal/mol

Physical Properties
Molecular Weight: 356.422 g/mol	logS: -4.24522	SlogP: 3.7372	Reactive groups: 0

Topological Properties
Globularity: 0.0171846	Sterimol/B1: 2.56535	Sterimol/B2: 3.01433	Sterimol/B3: 3.17652
Sterimol/B4: 9.23867	Sterimol/L: 20.2983

Surface and Volume Properties
Accessible surface: 684.204	Positive charged surface: 456.135	Negative charged surface: 228.069	Volume: 353.75
Hydrophobic surface: 519.548	Hydrophilic surface: 164.656

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.