MMsINC Database Search


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MMsINC code: MMs01179621

Type: Neutral
Formula: C₂₂H₂₄N₂O₂

SMILES:

o1c2c(cc1C(=O)N(CC1CCCCC1)Cc1cccnc1)cccc2

InChI:

InChI=1/C22H24N2O2/c25-22(21-13-19-10-4-5-11-20(19)26-21)24(15-17-7-2-1-3-8-17)16-18-9-6-12-23-14-18/h4-6,9-14,17H,1-3,7-8,15-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.5912 kcal/mol

Physical Properties
Molecular Weight: 348.446 g/mol	logS: -5.7074	SlogP: 5.3169	Reactive groups: 0

Topological Properties
Globularity: 0.166198	Sterimol/B1: 2.65556	Sterimol/B2: 3.67877	Sterimol/B3: 4.35026
Sterimol/B4: 9.42148	Sterimol/L: 14.8729

Surface and Volume Properties
Accessible surface: 598.982	Positive charged surface: 403.249	Negative charged surface: 189.921	Volume: 351.75
Hydrophobic surface: 555.444	Hydrophilic surface: 43.538

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.