MMsINC Database Search


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MMsINC code: MMs00995888

Type: Neutral
Formula: C₂₂H₂₂N₂O₄

SMILES:

O1c2c(cc(cc2)C)C(=O)C=C1C(=O)N1CCN(CC1)c1ccccc1OC

InChI:

InChI=1/C22H22N2O4/c1-15-7-8-19-16(13-15)18(25)14-21(28-19)22(26)24-11-9-23(10-12-24)17-5-3-4-6-20(17)27-2/h3-8,13-14H,9-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=176.789 kcal/mol

Physical Properties
Molecular Weight: 378.428 g/mol	logS: -5.24206	SlogP: 2.81142	Reactive groups: 1

Topological Properties
Globularity: 0.070719	Sterimol/B1: 3.00395	Sterimol/B2: 3.47647	Sterimol/B3: 4.69194
Sterimol/B4: 7.62406	Sterimol/L: 17.6885

Surface and Volume Properties
Accessible surface: 639.81	Positive charged surface: 424.928	Negative charged surface: 214.881	Volume: 358.25
Hydrophobic surface: 547.479	Hydrophilic surface: 92.331

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.