MMsINC Database Search


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MMsINC code: MMs02655454

Type: Neutral
Formula: C₂₂H₂₄N₂O₂

SMILES:

O1CCN(CC1)C(=O)CC(c1ccccc1)c1c2c(n(c1)C)cccc2

InChI:

InChI=1/C22H24N2O2/c1-23-16-20(18-9-5-6-10-21(18)23)19(17-7-3-2-4-8-17)15-22(25)24-11-13-26-14-12-24/h2-10,16,19H,11-15H2,1H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.6865 kcal/mol

Physical Properties
Molecular Weight: 348.446 g/mol	logS: -3.48626	SlogP: 3.9183	Reactive groups: 0

Topological Properties
Globularity: 0.228203	Sterimol/B1: 2.22818	Sterimol/B2: 3.90114	Sterimol/B3: 7.48287
Sterimol/B4: 7.74856	Sterimol/L: 15.8646

Surface and Volume Properties
Accessible surface: 619.742	Positive charged surface: 437.915	Negative charged surface: 177.052	Volume: 352.625
Hydrophobic surface: 581.368	Hydrophilic surface: 38.374

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.