MMsINC Database Search


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MMsINC code: MMs01562988

Type: Neutral
Formula: C₂₂H₂₇N₃O₄

SMILES:

O1CCN(CC1)c1cc(N2CCOCC2)ccc1NC(=O)c1cc(OC)ccc1

InChI:

InChI=1/C22H27N3O4/c1-27-19-4-2-3-17(15-19)22(26)23-20-6-5-18(24-7-11-28-12-8-24)16-21(20)25-9-13-29-14-10-25/h2-6,15-16H,7-14H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=243.961 kcal/mol

Physical Properties
Molecular Weight: 397.475 g/mol	logS: -3.84303	SlogP: 2.6207	Reactive groups: 0

Topological Properties
Globularity: 0.0440241	Sterimol/B1: 3.40843	Sterimol/B2: 3.5476	Sterimol/B3: 3.74196
Sterimol/B4: 8.6477	Sterimol/L: 18.8119

Surface and Volume Properties
Accessible surface: 671.309	Positive charged surface: 523.101	Negative charged surface: 148.208	Volume: 382.5
Hydrophobic surface: 584.74	Hydrophilic surface: 86.569

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: no related molecules available.