MMsINC Database Search


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MMsINC code: MMs00986240

Type: Neutral
Formula: C₂₂H₂₄N₂O₅

SMILES:

O(C)c1cc(ccc1OC)CCNC(=O)COC1=CC(=O)N(c2c1cccc2)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.803 kcal/mol

Physical Properties
Molecular Weight: 396.443 g/mol	logS: -4.29831	SlogP: 2.39657	Reactive groups: 0

Topological Properties
Globularity: 0.0528827	Sterimol/B1: 3.30037	Sterimol/B2: 3.68956	Sterimol/B3: 5.86107
Sterimol/B4: 6.95858	Sterimol/L: 21.4862

Surface and Volume Properties
Accessible surface: 705.204	Positive charged surface: 509.355	Negative charged surface: 195.849	Volume: 377.875
Hydrophobic surface: 590.03	Hydrophilic surface: 115.174

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.