MMsINC Database Search


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MMsINC code: MMs00234571

Type: Neutral
Formula: C₂₀H₂₄N₂O₄

SMILES:

O(C)c1cc(NC(=O)CCC)c(OC)cc1NC(=O)c1cc(ccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.752 kcal/mol

Physical Properties
Molecular Weight: 356.422 g/mol	logS: -4.85599	SlogP: 4.00312	Reactive groups: 0

Topological Properties
Globularity: 0.0368361	Sterimol/B1: 2.5453	Sterimol/B2: 4.43716	Sterimol/B3: 5.97862
Sterimol/B4: 6.1973	Sterimol/L: 19.8664

Surface and Volume Properties
Accessible surface: 665.109	Positive charged surface: 485.081	Negative charged surface: 180.028	Volume: 350.875
Hydrophobic surface: 562.527	Hydrophilic surface: 102.582

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.