MMsINC Database Search


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MMsINC code: MMs01938264

Type: Neutral
Formula: C₂₂H₂₄N₂O₂

SMILES:

O(C)c1cc2[nH]c(cc2cc1)C(=O)N1CCC(CC1)Cc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.7844 kcal/mol

Physical Properties
Molecular Weight: 348.446 g/mol	logS: -4.68975	SlogP: 4.27137	Reactive groups: 0

Topological Properties
Globularity: 0.0471011	Sterimol/B1: 3.0935	Sterimol/B2: 3.50864	Sterimol/B3: 3.61257
Sterimol/B4: 8.17438	Sterimol/L: 17.3356

Surface and Volume Properties
Accessible surface: 625.12	Positive charged surface: 412.998	Negative charged surface: 207.181	Volume: 350.375
Hydrophobic surface: 565.958	Hydrophilic surface: 59.162

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.