MMsINC Database Search


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MMsINC code: MMs00279098

Type: Neutral
Formula: C₂₂H₂₀N₂O₂

SMILES:

O=C1N(c2c3c1cccc3ccc2)CC(=O)Nc1c(cc(cc1C)C)C

InChI:

InChI=1/C22H20N2O2/c1-13-10-14(2)21(15(3)11-13)23-19(25)12-24-18-9-5-7-16-6-4-8-17(20(16)18)22(24)26/h4-11H,12H2,1-3H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.17 kcal/mol

Physical Properties
Molecular Weight: 344.414 g/mol	logS: -6.27255	SlogP: 4.36396	Reactive groups: 0

Topological Properties
Globularity: 0.110309	Sterimol/B1: 2.19667	Sterimol/B2: 4.13392	Sterimol/B3: 5.74579
Sterimol/B4: 6.24782	Sterimol/L: 16.5803

Surface and Volume Properties
Accessible surface: 598.521	Positive charged surface: 349.577	Negative charged surface: 239.264	Volume: 338.875
Hydrophobic surface: 531.674	Hydrophilic surface: 66.847

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.