MMsINC Database Search


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MMsINC code: MMs00491908

Type: Neutral
Formula: C₂₂H₂₀N₂O₂

SMILES:

O=C1N(CC(C1)C(=O)Nc1cc2c(cc1)cccc2)c1ccccc1C

InChI:

InChI=1/C22H20N2O2/c1-15-6-2-5-9-20(15)24-14-18(13-21(24)25)22(26)23-19-11-10-16-7-3-4-8-17(16)12-19/h2-12,18H,13-14H2,1H3,(H,23,26)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.863 kcal/mol

Physical Properties
Molecular Weight: 344.414 g/mol	logS: -5.303	SlogP: 4.13982	Reactive groups: 0

Topological Properties
Globularity: 0.0580501	Sterimol/B1: 2.20829	Sterimol/B2: 3.83504	Sterimol/B3: 5.61634
Sterimol/B4: 5.78614	Sterimol/L: 18.9495

Surface and Volume Properties
Accessible surface: 613.516	Positive charged surface: 346.357	Negative charged surface: 256.613	Volume: 338.625
Hydrophobic surface: 543.32	Hydrophilic surface: 70.196

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.