MMsINC Database Search


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MMsINC code: MMs01138548

Type: Neutral
Formula: C₂₂H₂₄N₂O₂

SMILES:

o1c(ccc1C)CN(Cc1ccccc1)C(=O)Nc1cccc(C)c1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.8629 kcal/mol

Physical Properties
Molecular Weight: 348.446 g/mol	logS: -5.55735	SlogP: 5.97196	Reactive groups: 0

Topological Properties
Globularity: 0.146693	Sterimol/B1: 3.05868	Sterimol/B2: 4.63205	Sterimol/B3: 5.7013
Sterimol/B4: 9.52803	Sterimol/L: 14.5333

Surface and Volume Properties
Accessible surface: 637.763	Positive charged surface: 366.414	Negative charged surface: 271.349	Volume: 357.125
Hydrophobic surface: 598.238	Hydrophilic surface: 39.525

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.