MMsINC Database Search


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MMsINC code: MMs02646825

Type: Neutral
Formula: C₂₂H₂₄N₂O₂

SMILES:

o1c(ccc1C)CN(Cc1ccccc1)C(=O)Nc1ccccc1CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.0818 kcal/mol

Physical Properties
Molecular Weight: 348.446 g/mol	logS: -5.59865	SlogP: 5.91749	Reactive groups: 0

Topological Properties
Globularity: 0.216872	Sterimol/B1: 2.55061	Sterimol/B2: 3.31162	Sterimol/B3: 7.40237
Sterimol/B4: 9.88928	Sterimol/L: 13.658

Surface and Volume Properties
Accessible surface: 635.368	Positive charged surface: 365.305	Negative charged surface: 270.063	Volume: 357.125
Hydrophobic surface: 579.11	Hydrophilic surface: 56.258

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