MMsINC Database Search


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MMsINC code: MMs03186233

Type: Neutral
Formula: C₂₂H₂₀N₂O₂

SMILES:

O(CC(=O)c1cc(n(Cc2ccccc2)c1C)C)c1ccccc1C#N

InChI:

InChI=1/C22H20N2O2/c1-16-12-20(17(2)24(16)14-18-8-4-3-5-9-18)21(25)15-26-22-11-7-6-10-19(22)13-23/h3-12H,14-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.049 kcal/mol

Physical Properties
Molecular Weight: 344.414 g/mol	logS: -4.61735	SlogP: 4.55302	Reactive groups: 0

Topological Properties
Globularity: 0.0691621	Sterimol/B1: 2.28357	Sterimol/B2: 3.00495	Sterimol/B3: 5.41981
Sterimol/B4: 8.40979	Sterimol/L: 17.5328

Surface and Volume Properties
Accessible surface: 626.193	Positive charged surface: 345.577	Negative charged surface: 280.616	Volume: 349.875
Hydrophobic surface: 503.801	Hydrophilic surface: 122.392

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.