MMsINC Database Search


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MMsINC code: MMs01080715

Type: Neutral
Formula: C₂₂H₂₄N₂O₂

SMILES:

O(C(=O)c1cc\2c(nc1C)-c1c(cccc1)/C/2=N/C1CCCCC1)CC

InChI:

InChI=1/C22H24N2O2/c1-3-26-22(25)18-13-19-20(23-14(18)2)16-11-7-8-12-17(16)21(19)24-15-9-5-4-6-10-15/h7-8,11-13,15H,3-6,9-10H2,1-2H3/b24-21-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.916 kcal/mol

Physical Properties
Molecular Weight: 348.446 g/mol	logS: -5.53747	SlogP: 4.71722	Reactive groups: 0

Topological Properties
Globularity: 0.0605237	Sterimol/B1: 3.28894	Sterimol/B2: 3.67199	Sterimol/B3: 5.09906
Sterimol/B4: 7.32649	Sterimol/L: 16.0154

Surface and Volume Properties
Accessible surface: 611.258	Positive charged surface: 421.771	Negative charged surface: 183.237	Volume: 351.625
Hydrophobic surface: 538.38	Hydrophilic surface: 72.878

Pharmacophoric Properties
Hydrogen bond donors: 0	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.