MMsINC Database Search


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MMsINC code: MMs00329522

Type: Neutral
Formula: C₂₂H₂₂N₂O₂

SMILES:

O=C(C)c1c2c(n(CC(=O)N3CCc4c(C3)cccc4)c1C)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4037 kcal/mol

Physical Properties
Molecular Weight: 346.43 g/mol	logS: -4.2128	SlogP: 4.26999	Reactive groups: 0

Topological Properties
Globularity: 0.0902522	Sterimol/B1: 1.9713	Sterimol/B2: 3.63946	Sterimol/B3: 4.72309
Sterimol/B4: 8.54819	Sterimol/L: 17.3776

Surface and Volume Properties
Accessible surface: 605.503	Positive charged surface: 357.777	Negative charged surface: 242.441	Volume: 347.25
Hydrophobic surface: 547.506	Hydrophilic surface: 57.997

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.