MMsINC Database Search


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MMsINC code: MMs01150229

Type: Neutral
Formula: C₂₂H₂₄N₂O₂

SMILES:

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

InChI:

InChI=1/C22H24N2O2/c1-3-4-7-14-23-22(25)19-15-21(16-10-12-17(26-2)13-11-16)24-20-9-6-5-8-18(19)20/h5-6,8-13,15H,3-4,7,14H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.055 kcal/mol

Physical Properties
Molecular Weight: 348.446 g/mol	logS: -6.12453	SlogP: 4.8304	Reactive groups: 0

Topological Properties
Globularity: 0.0112668	Sterimol/B1: 2.47611	Sterimol/B2: 2.55058	Sterimol/B3: 6.13172
Sterimol/B4: 9.67712	Sterimol/L: 17.2226

Surface and Volume Properties
Accessible surface: 672.382	Positive charged surface: 442.374	Negative charged surface: 216.976	Volume: 357.625
Hydrophobic surface: 582.263	Hydrophilic surface: 90.119

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.