MMsINC Database Search


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MMsINC code: MMs00257299

Type: Neutral
Formula: C₂₂H₂₅NO₄

SMILES:

O1C=C(c2ccccc2OC)C(=O)c2c1c(CN(CCCC)C)c(O)cc2

InChI:

InChI=1/C22H25NO4/c1-4-5-12-23(2)13-17-19(24)11-10-16-21(25)18(14-27-22(16)17)15-8-6-7-9-20(15)26-3/h6-11,14,24H,4-5,12-13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.361 kcal/mol

Physical Properties
Molecular Weight: 367.445 g/mol	logS: -4.86336	SlogP: 4.5153	Reactive groups: 1

Topological Properties
Globularity: 0.0584193	Sterimol/B1: 2.52598	Sterimol/B2: 3.0166	Sterimol/B3: 3.98822
Sterimol/B4: 9.22927	Sterimol/L: 17.1433

Surface and Volume Properties
Accessible surface: 661.181	Positive charged surface: 474.081	Negative charged surface: 187.1	Volume: 366.75
Hydrophobic surface: 564.643	Hydrophilic surface: 96.538

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00257300
ASINEX-ZINC01782071