MMsINC Database Search


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MMsINC code: MMs00609901

Type: Neutral
Formula: C₂₂H₂₃NO₂

SMILES:

O(C)c1cc(C)c(cc1)CCCC(=O)Nc1c2c(ccc1)cccc2

InChI:

InChI=1/C22H23NO2/c1-16-15-19(25-2)14-13-17(16)8-6-12-22(24)23-21-11-5-9-18-7-3-4-10-20(18)21/h3-5,7,9-11,13-15H,6,8,12H2,1-2H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.796 kcal/mol

Physical Properties
Molecular Weight: 333.431 g/mol	logS: -6.21566	SlogP: 5.11819	Reactive groups: 0

Topological Properties
Globularity: 0.0464626	Sterimol/B1: 2.15164	Sterimol/B2: 2.32411	Sterimol/B3: 5.27595
Sterimol/B4: 7.3129	Sterimol/L: 20.1856

Surface and Volume Properties
Accessible surface: 631.033	Positive charged surface: 397.641	Negative charged surface: 222.289	Volume: 340.75
Hydrophobic surface: 586.029	Hydrophilic surface: 45.004

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.