MMsINC Database Search


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MMsINC code: MMs01457501

Type: Neutral
Formula: C₂₀H₂₄N₂O₄

SMILES:

O(C(=O)c1cc(NC(=O)C)ccc1)CC(=O)c1cc(n(CCC)c1C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1577 kcal/mol

Physical Properties
Molecular Weight: 356.422 g/mol	logS: -3.5683	SlogP: 3.77944	Reactive groups: 0

Topological Properties
Globularity: 0.0135147	Sterimol/B1: 2.4765	Sterimol/B2: 3.45191	Sterimol/B3: 4.7607
Sterimol/B4: 5.60081	Sterimol/L: 21.2715

Surface and Volume Properties
Accessible surface: 664.591	Positive charged surface: 412.455	Negative charged surface: 252.136	Volume: 354.875
Hydrophobic surface: 513.881	Hydrophilic surface: 150.71

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.