MMsINC Database Search


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MMsINC code: MMs00906914

Type: Neutral
Formula: C₂₂H₂₄N₂O₂

SMILES:

O(CCCNC(=O)c1c2c(nc(-c3ccccc3)c1CC)cccc2)C

InChI:

InChI=1/C22H24N2O2/c1-3-17-20(22(25)23-14-9-15-26-2)18-12-7-8-13-19(18)24-21(17)16-10-5-4-6-11-16/h4-8,10-13H,3,9,14-15H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7877 kcal/mol

Physical Properties
Molecular Weight: 348.446 g/mol	logS: -5.53483	SlogP: 4.23047	Reactive groups: 0

Topological Properties
Globularity: 0.0631835	Sterimol/B1: 2.70617	Sterimol/B2: 3.34434	Sterimol/B3: 4.46728
Sterimol/B4: 9.58951	Sterimol/L: 17.6483

Surface and Volume Properties
Accessible surface: 646.703	Positive charged surface: 426.004	Negative charged surface: 214.489	Volume: 356.5
Hydrophobic surface: 565.996	Hydrophilic surface: 80.707

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.