MMsINC Database Search


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MMsINC code: MMs01564499

Type: Neutral
Formula: C₂₁H₂₄N₂O₅

SMILES:

Oc1c(cccc1C)C(OCC(=O)NCC(=O)Nc1c(cc(cc1C)C)C)=O

InChI:

InChI=1/C21H24N2O5/c1-12-8-14(3)19(15(4)9-12)23-17(24)10-22-18(25)11-28-21(27)16-7-5-6-13(2)20(16)26/h5-9,26H,10-11H2,1-4H3,(H,22,25)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.897 kcal/mol

Physical Properties
Molecular Weight: 384.432 g/mol	logS: -4.52899	SlogP: 2.53758	Reactive groups: 0

Topological Properties
Globularity: 0.0226174	Sterimol/B1: 2.8969	Sterimol/B2: 2.90495	Sterimol/B3: 4.27445
Sterimol/B4: 5.71898	Sterimol/L: 22.8722

Surface and Volume Properties
Accessible surface: 693.83	Positive charged surface: 443.653	Negative charged surface: 250.177	Volume: 370.5
Hydrophobic surface: 542.027	Hydrophilic surface: 151.803

Pharmacophoric Properties
Hydrogen bond donors: 3	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.