MMsINC Database Search


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MMsINC code: MMs00538048

Type: Neutral
Formula: C₂₁H₂₄N₂O₄

SMILES:

O(CCC)c1ccc(N2C(=O)C(NCC(O)c3ccccc3)CC2=O)cc1

InChI:

InChI=1/C21H24N2O4/c1-2-12-27-17-10-8-16(9-11-17)23-20(25)13-18(21(23)26)22-14-19(24)15-6-4-3-5-7-15/h3-11,18-19,22,24H,2,12-14H2,1H3/t18-,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.37 kcal/mol

Physical Properties
Molecular Weight: 368.433 g/mol	logS: -3.81071	SlogP: 2.526	Reactive groups: 0

Topological Properties
Globularity: 0.0334637	Sterimol/B1: 2.49646	Sterimol/B2: 4.19808	Sterimol/B3: 4.60283
Sterimol/B4: 6.57298	Sterimol/L: 21.5221

Surface and Volume Properties
Accessible surface: 680.5	Positive charged surface: 417.061	Negative charged surface: 263.439	Volume: 358.25
Hydrophobic surface: 539.538	Hydrophilic surface: 140.962

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.