MMsINC Database Search


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MMsINC code: MMs01186802

Type: Neutral
Formula: C₂₂H₂₅N₃O₂

SMILES:

O=C(Nc1ccccc1)c1n(c2c(c1)cc(NC(=O)C(C)C)cc2)CCC

InChI:

InChI=1/C22H25N3O2/c1-4-12-25-19-11-10-18(24-21(26)15(2)3)13-16(19)14-20(25)22(27)23-17-8-6-5-7-9-17/h5-11,13-15H,4,12H2,1-3H3,(H,23,27)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7536 kcal/mol

Physical Properties
Molecular Weight: 363.461 g/mol	logS: -4.83367	SlogP: 5.1645	Reactive groups: 0

Topological Properties
Globularity: 0.0253868	Sterimol/B1: 2.09371	Sterimol/B2: 3.21176	Sterimol/B3: 3.88973
Sterimol/B4: 9.81518	Sterimol/L: 20.5038

Surface and Volume Properties
Accessible surface: 666.799	Positive charged surface: 413.817	Negative charged surface: 247.718	Volume: 368.75
Hydrophobic surface: 541.484	Hydrophilic surface: 125.315

Pharmacophoric Properties
Hydrogen bond donors: 2	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.