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MMsINC code: MMs00721626

Type: Neutral
Formula: C₂₂H₂₂N₂O₂

SMILES:

O=C(Nc1cc(NC(=O)CCCC)ccc1)c1cc2c(cc1)cccc2

InChI:

InChI=1/C22H22N2O2/c1-2-3-11-21(25)23-19-9-6-10-20(15-19)24-22(26)18-13-12-16-7-4-5-8-17(16)14-18/h4-10,12-15H,2-3,11H2,1H3,(H,23,25)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.3675 kcal/mol

Physical Properties
Molecular Weight: 346.43 g/mol	logS: -6.67441	SlogP: 5.2208	Reactive groups: 0

Topological Properties
Globularity: 0.0145067	Sterimol/B1: 2.16179	Sterimol/B2: 2.57339	Sterimol/B3: 3.26854
Sterimol/B4: 9.79506	Sterimol/L: 20.1184

Surface and Volume Properties
Accessible surface: 657.346	Positive charged surface: 400.478	Negative charged surface: 246.832	Volume: 349.25
Hydrophobic surface: 552.287	Hydrophilic surface: 105.059

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.