MMsINC Database Search


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MMsINC code: MMs02574622

Type: Neutral
Formula: C₂₂H₂₄N₂O₄

SMILES:

O1c2c(cc(O)cc2)/C(=N/CCN2CCOCC2)/C=C1c1ccc(OC)cc1

InChI:

InChI=1/C22H24N2O4/c1-26-18-5-2-16(3-6-18)22-15-20(19-14-17(25)4-7-21(19)28-22)23-8-9-24-10-12-27-13-11-24/h2-7,14-15,25H,8-13H2,1H3/b23-20-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=181.033 kcal/mol

Physical Properties
Molecular Weight: 380.444 g/mol	logS: -4.52106	SlogP: 2.9556	Reactive groups: 0

Topological Properties
Globularity: 0.0239454	Sterimol/B1: 2.56609	Sterimol/B2: 3.25771	Sterimol/B3: 3.58961
Sterimol/B4: 8.10801	Sterimol/L: 19.8828

Surface and Volume Properties
Accessible surface: 647.281	Positive charged surface: 474.132	Negative charged surface: 173.15	Volume: 363.75
Hydrophobic surface: 567.981	Hydrophilic surface: 79.3

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

MMs02574623
OTAVA-ZINC01971943