MMsINC Database Search


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MMsINC code: MMs02741536

Type: Neutral
Formula: C₂₁H₂₈N₂O₄

SMILES:

O(CC)c1ccc(N(Cc2c(C)c([nH]c2C)C(OCC)=O)C(=O)CC)cc1

InChI:

InChI=1/C21H28N2O4/c1-6-19(24)23(16-9-11-17(12-10-16)26-7-2)13-18-14(4)20(22-15(18)5)21(25)27-8-3/h9-12,22H,6-8,13H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5291 kcal/mol

Physical Properties
Molecular Weight: 372.465 g/mol	logS: -3.61454	SlogP: 4.41654	Reactive groups: 0

Topological Properties
Globularity: 0.153565	Sterimol/B1: 2.2485	Sterimol/B2: 2.32502	Sterimol/B3: 6.43178
Sterimol/B4: 10.9382	Sterimol/L: 16.2594

Surface and Volume Properties
Accessible surface: 670.661	Positive charged surface: 478.023	Negative charged surface: 192.639	Volume: 378.25
Hydrophobic surface: 505.202	Hydrophilic surface: 165.459

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.