MMsINC Database Search


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MMsINC code: MMs01236130

Type: Neutral
Formula: C₂₁H₂₀N₂O₅

SMILES:

O=C1N(C(C(OCC(=O)Nc2ccc(cc2)CC)=O)C)C(=O)c2c1cccc2

InChI:

InChI=1/C21H20N2O5/c1-3-14-8-10-15(11-9-14)22-18(24)12-28-21(27)13(2)23-19(25)16-6-4-5-7-17(16)20(23)26/h4-11,13H,3,12H2,1-2H3,(H,22,24)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3004 kcal/mol

Physical Properties
Molecular Weight: 380.4 g/mol	logS: -5.65568	SlogP: 2.41537	Reactive groups: 0

Topological Properties
Globularity: 0.0309151	Sterimol/B1: 3.11058	Sterimol/B2: 4.38562	Sterimol/B3: 4.41817
Sterimol/B4: 5.11686	Sterimol/L: 22.4924

Surface and Volume Properties
Accessible surface: 671.597	Positive charged surface: 397.601	Negative charged surface: 273.995	Volume: 353.5
Hydrophobic surface: 488.536	Hydrophilic surface: 183.061

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.