MMsINC Database Search


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MMsINC code: MMs00145440

Type: Neutral
Formula: C₂₂H₂₄N₂O₄

SMILES:

O1c2cc(ccc2OC1)\C=C\C(=O)N1CCN(CC1)c1ccccc1OCC

InChI:

InChI=1/C22H24N2O4/c1-2-26-19-6-4-3-5-18(19)23-11-13-24(14-12-23)22(25)10-8-17-7-9-20-21(15-17)28-16-27-20/h3-10,15H,2,11-14,16H2,1H3/b10-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=167.725 kcal/mol

Physical Properties
Molecular Weight: 380.444 g/mol	logS: -4.13412	SlogP: 3.176	Reactive groups: 0

Topological Properties
Globularity: 0.0765134	Sterimol/B1: 2.02007	Sterimol/B2: 4.24404	Sterimol/B3: 4.49958
Sterimol/B4: 8.57524	Sterimol/L: 19.9097

Surface and Volume Properties
Accessible surface: 677.194	Positive charged surface: 464.614	Negative charged surface: 212.58	Volume: 367.75
Hydrophobic surface: 552.854	Hydrophilic surface: 124.34

Pharmacophoric Properties
Hydrogen bond donors: 0	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.