MMsINC Database Search


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MMsINC code: MMs00642381

Type: Neutral
Formula: C₂₁H₂₆N₂O₄

SMILES:

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

InChI:

InChI=1/C21H26N2O4/c1-13(2)20(24)23-18-11-8-16(12-19(18)26-5)22-21(25)15-6-9-17(10-7-15)27-14(3)4/h6-14H,1-5H3,(H,22,25)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.918 kcal/mol

Physical Properties
Molecular Weight: 370.449 g/mol	logS: -4.72304	SlogP: 4.3292	Reactive groups: 0

Topological Properties
Globularity: 0.0178818	Sterimol/B1: 2.24782	Sterimol/B2: 3.92824	Sterimol/B3: 4.17827
Sterimol/B4: 7.04735	Sterimol/L: 21.4299

Surface and Volume Properties
Accessible surface: 687.922	Positive charged surface: 467.155	Negative charged surface: 220.766	Volume: 367.25
Hydrophobic surface: 530.572	Hydrophilic surface: 157.35

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.