MMsINC Database Search


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MMsINC code: MMs01037599

Type: Neutral
Formula: C₁₉H₂₁N₃O₅

SMILES:

O(C(=O)c1cc(NC(=O)Nc2ccc(cc2)C(OC)=O)c(nc1C)C)CC

InChI:

InChI=1/C19H21N3O5/c1-5-27-18(24)15-10-16(12(3)20-11(15)2)22-19(25)21-14-8-6-13(7-9-14)17(23)26-4/h6-10H,5H2,1-4H3,(H2,21,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.125 kcal/mol

Physical Properties
Molecular Weight: 371.393 g/mol	logS: -3.71136	SlogP: 3.30574	Reactive groups: 0

Topological Properties
Globularity: 0.0390959	Sterimol/B1: 2.57247	Sterimol/B2: 2.67708	Sterimol/B3: 4.0077
Sterimol/B4: 10.3844	Sterimol/L: 18.2773

Surface and Volume Properties
Accessible surface: 668.762	Positive charged surface: 468.401	Negative charged surface: 200.361	Volume: 349
Hydrophobic surface: 520.147	Hydrophilic surface: 148.615

Pharmacophoric Properties
Hydrogen bond donors: 2	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.