MMsINC Database Search


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MMsINC code: MMs00905769

Type: Neutral
Formula: C₂₂H₂₇N₃O₂

SMILES:

O(C)c1ccc(cc1-n1c2c(nc1C)cc(cc2)C(=O)NCCCCC)C

InChI:

InChI=1/C22H27N3O2/c1-5-6-7-12-23-22(26)17-9-10-19-18(14-17)24-16(3)25(19)20-13-15(2)8-11-21(20)27-4/h8-11,13-14H,5-7,12H2,1-4H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.6926 kcal/mol

Physical Properties
Molecular Weight: 365.477 g/mol	logS: -5.74459	SlogP: 4.57094	Reactive groups: 0

Topological Properties
Globularity: 0.0772501	Sterimol/B1: 4.02259	Sterimol/B2: 4.72785	Sterimol/B3: 5.50298
Sterimol/B4: 6.31122	Sterimol/L: 19.4519

Surface and Volume Properties
Accessible surface: 700.87	Positive charged surface: 489.605	Negative charged surface: 211.264	Volume: 377.875
Hydrophobic surface: 606.4	Hydrophilic surface: 94.47

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.