MMsINC Database Search


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MMsINC code: MMs01751915

Type: Neutral
Formula: C₂₂H₂₂N₂O₂

SMILES:

O(C)c1cc2c(cc1C(=O)Nc1ccccc1N1CCCC1)cccc2

InChI:

InChI=1/C22H22N2O2/c1-26-21-15-17-9-3-2-8-16(17)14-18(21)22(25)23-19-10-4-5-11-20(19)24-12-6-7-13-24/h2-5,8-11,14-15H,6-7,12-13H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=166.684 kcal/mol

Physical Properties
Molecular Weight: 346.43 g/mol	logS: -5.76292	SlogP: 4.7009	Reactive groups: 0

Topological Properties
Globularity: 0.0508997	Sterimol/B1: 2.53635	Sterimol/B2: 2.92877	Sterimol/B3: 3.8801
Sterimol/B4: 9.24974	Sterimol/L: 15.328

Surface and Volume Properties
Accessible surface: 621.288	Positive charged surface: 417.226	Negative charged surface: 192.991	Volume: 344.125
Hydrophobic surface: 578.965	Hydrophilic surface: 42.323

Pharmacophoric Properties
Hydrogen bond donors: 1	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.