MMsINC Database Search


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MMsINC code: MMs02937610

Type: Neutral
Formula: C₂₁H₂₆N₂O₄

SMILES:

Oc1cc(ccc1NC(=O)C(C)C)Cc1cc(O)c(NC(=O)C(C)C)cc1

InChI:

InChI=1/C21H26N2O4/c1-12(2)20(26)22-16-7-5-14(10-18(16)24)9-15-6-8-17(19(25)11-15)23-21(27)13(3)4/h5-8,10-13,24-25H,9H2,1-4H3,(H,22,26)(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.493 kcal/mol

Physical Properties
Molecular Weight: 370.449 g/mol	logS: -4.00334	SlogP: 3.87757	Reactive groups: 0

Topological Properties
Globularity: 0.0713048	Sterimol/B1: 2.09681	Sterimol/B2: 3.34196	Sterimol/B3: 5.41899
Sterimol/B4: 7.23562	Sterimol/L: 20.6363

Surface and Volume Properties
Accessible surface: 678.992	Positive charged surface: 458.822	Negative charged surface: 220.17	Volume: 365.75
Hydrophobic surface: 450.382	Hydrophilic surface: 228.61

Pharmacophoric Properties
Hydrogen bond donors: 4	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.