MMsINC Database Search


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MMsINC code: MMs00842140

Type: Neutral
Formula: C₂₂H₂₄N₂O₂

SMILES:

O(C)c1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)NCCC(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.9791 kcal/mol

Physical Properties
Molecular Weight: 348.446 g/mol	logS: -6.12453	SlogP: 4.6863	Reactive groups: 0

Topological Properties
Globularity: 0.0210915	Sterimol/B1: 2.44858	Sterimol/B2: 3.8862	Sterimol/B3: 4.41835
Sterimol/B4: 10.8119	Sterimol/L: 16.374

Surface and Volume Properties
Accessible surface: 651.503	Positive charged surface: 419.583	Negative charged surface: 220.459	Volume: 356.75
Hydrophobic surface: 546.661	Hydrophilic surface: 104.842

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.