MMsINC Database Search


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MMsINC code: MMs00732501

Type: Neutral
Formula: C₂₂H₂₂N₂O₂

SMILES:

O=C(C)c1c2c(n(CC(=O)N3CCCc4c3cccc4)c1C)cccc2

InChI:

InChI=1/C22H22N2O2/c1-15-22(16(2)25)18-10-4-6-12-20(18)24(15)14-21(26)23-13-7-9-17-8-3-5-11-19(17)23/h3-6,8,10-12H,7,9,13-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.917 kcal/mol

Physical Properties
Molecular Weight: 346.43 g/mol	logS: -4.47053	SlogP: 4.39809	Reactive groups: 0

Topological Properties
Globularity: 0.183148	Sterimol/B1: 2.21675	Sterimol/B2: 3.16999	Sterimol/B3: 6.72602
Sterimol/B4: 7.41622	Sterimol/L: 15.0504

Surface and Volume Properties
Accessible surface: 599.539	Positive charged surface: 357.923	Negative charged surface: 237.723	Volume: 345
Hydrophobic surface: 551.944	Hydrophilic surface: 47.595

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.