MMsINC Database Search


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MMsINC code: MMs02202170

Type: Neutral
Formula: C₂₂H₂₁NO₂

SMILES:

O(CCC)c1ccc(cc1)C(=O)Nc1c2c3c(CCc3ccc2)cc1

InChI:

InChI=1/C22H21NO2/c1-2-14-25-18-11-8-17(9-12-18)22(24)23-20-13-10-16-7-6-15-4-3-5-19(20)21(15)16/h3-5,8-13H,2,6-7,14H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.325 kcal/mol

Physical Properties
Molecular Weight: 331.415 g/mol	logS: -6.65791	SlogP: 4.97944	Reactive groups: 0

Topological Properties
Globularity: 0.0130784	Sterimol/B1: 2.49415	Sterimol/B2: 3.16858	Sterimol/B3: 3.68906
Sterimol/B4: 6.47182	Sterimol/L: 19.5795

Surface and Volume Properties
Accessible surface: 614.782	Positive charged surface: 379.512	Negative charged surface: 225.764	Volume: 332.875
Hydrophobic surface: 553.926	Hydrophilic surface: 60.856

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.