MMsINC Database Search


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MMsINC code: MMs01118365

Type: Neutral
Formula: C₂₀H₂₄N₂O₄

SMILES:

O(C)c1cc(NC(=O)c2ccc(OCC)cc2)ccc1NC(=O)C(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.824 kcal/mol

Physical Properties
Molecular Weight: 356.422 g/mol	logS: -4.39583	SlogP: 3.9407	Reactive groups: 0

Topological Properties
Globularity: 0.0126735	Sterimol/B1: 2.77147	Sterimol/B2: 3.1637	Sterimol/B3: 4.53225
Sterimol/B4: 5.99259	Sterimol/L: 21.3102

Surface and Volume Properties
Accessible surface: 664.326	Positive charged surface: 457.468	Negative charged surface: 206.858	Volume: 351.125
Hydrophobic surface: 521.961	Hydrophilic surface: 142.365

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.