MMsINC Database Search


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MMsINC code: MMs02020905

Type: Neutral
Formula: C₂₂H₂₄N₂O₂

SMILES:

O(C)c1ccc(cc1)CC(=O)NCc1cc2c3CCCCc3[nH]c2cc1

InChI:

InChI=1/C22H24N2O2/c1-26-17-9-6-15(7-10-17)13-22(25)23-14-16-8-11-21-19(12-16)18-4-2-3-5-20(18)24-21/h6-12,24H,2-5,13-14H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1952 kcal/mol

Physical Properties
Molecular Weight: 348.446 g/mol	logS: -4.78947	SlogP: 4.18051	Reactive groups: 0

Topological Properties
Globularity: 0.0235854	Sterimol/B1: 2.78252	Sterimol/B2: 3.31121	Sterimol/B3: 3.82985
Sterimol/B4: 6.98905	Sterimol/L: 20.9819

Surface and Volume Properties
Accessible surface: 663.91	Positive charged surface: 480.939	Negative charged surface: 176.72	Volume: 350.375
Hydrophobic surface: 574.438	Hydrophilic surface: 89.472

Pharmacophoric Properties
Hydrogen bond donors: 2	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.