MMsINC Database Search


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MMsINC code: MMs01406156

Type: Neutral
Formula: C₁₉H₂₁N₃O₅

SMILES:

O(C(=O)c1ccc(NC(=O)COC(=O)c2ncc(nc2)C)cc1)CCCC

InChI:

InChI=1/C19H21N3O5/c1-3-4-9-26-18(24)14-5-7-15(8-6-14)22-17(23)12-27-19(25)16-11-20-13(2)10-21-16/h5-8,10-11H,3-4,9,12H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.755 kcal/mol

Physical Properties
Molecular Weight: 371.393 g/mol	logS: -3.139	SlogP: 2.53742	Reactive groups: 0

Topological Properties
Globularity: 0.0125923	Sterimol/B1: 2.54464	Sterimol/B2: 4.12795	Sterimol/B3: 4.31919
Sterimol/B4: 4.52404	Sterimol/L: 24.7975

Surface and Volume Properties
Accessible surface: 700.841	Positive charged surface: 478.717	Negative charged surface: 222.125	Volume: 350.25
Hydrophobic surface: 516.022	Hydrophilic surface: 184.819

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.