MMsINC Database Search


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MMsINC code: MMs00349808

Type: Tautomer
Formula: C₂₂H₂₄N₂O₅

SMILES:

O(CCC)c1cc(ccc1)C(=O)C=1C(N(CCOC)C(=O)C=1O)c1ccncc1

InChI:

InChI=1/C22H24N2O5/c1-3-12-29-17-6-4-5-16(14-17)20(25)18-19(15-7-9-23-10-8-15)24(11-13-28-2)22(27)21(18)26/h4-10,14,19,26H,3,11-13H2,1-2H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2222 kcal/mol

Physical Properties
Molecular Weight: 396.443 g/mol	logS: -3.32646	SlogP: 3.1906	Reactive groups: 1

Topological Properties
Globularity: 0.121772	Sterimol/B1: 4.56249	Sterimol/B2: 5.34761	Sterimol/B3: 6.16524
Sterimol/B4: 6.18864	Sterimol/L: 17.7001

Surface and Volume Properties
Accessible surface: 676.586	Positive charged surface: 487.174	Negative charged surface: 189.412	Volume: 379.875
Hydrophobic surface: 526.792	Hydrophilic surface: 149.794

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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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Parent related molecule:

MMs00349807
ASINEX-ZINC04537058