MMsINC Database Search


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MMsINC code: MMs01498967

Type: Neutral
Formula: C₂₂H₂₁N₃O₅

SMILES:

O(C(=O)c1ncc(nc1)C)CC(=O)c1cc(n(c1C)-c1ccc(cc1)C(OC)=O)C

InChI:

InChI=1/C22H21N3O5/c1-13-10-24-19(11-23-13)22(28)30-12-20(26)18-9-14(2)25(15(18)3)17-7-5-16(6-8-17)21(27)29-4/h5-11H,12H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.911 kcal/mol

Physical Properties
Molecular Weight: 407.426 g/mol	logS: -2.98549	SlogP: 3.01886	Reactive groups: 0

Topological Properties
Globularity: 0.0164974	Sterimol/B1: 2.20913	Sterimol/B2: 2.83431	Sterimol/B3: 3.86788
Sterimol/B4: 7.44061	Sterimol/L: 23.8409

Surface and Volume Properties
Accessible surface: 708.535	Positive charged surface: 474.314	Negative charged surface: 234.221	Volume: 381.5
Hydrophobic surface: 556.904	Hydrophilic surface: 151.631

Pharmacophoric Properties
Hydrogen bond donors: 0	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.