MMsINC Database Search


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MMsINC code: MMs00700244

Type: Ionized
Formula: C₂₂H₂₉N₂O₂+

SMILES:

Oc1cc(O)ccc1\C(=N\C1CC([NH2+]C(C1)(C)C)(C)C)\c1ccccc1

InChI:

InChI=1/C22H28N2O2/c1-21(2)13-16(14-22(3,4)24-21)23-20(15-8-6-5-7-9-15)18-11-10-17(25)12-19(18)26/h5-12,16,24-26H,13-14H2,1-4H3/p+1/b23-20+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9726 kcal/mol

Physical Properties
Molecular Weight: 353.486 g/mol	logS: -4.43233	SlogP: 3.2182	Reactive groups: 0

Topological Properties
Globularity: 0.202165	Sterimol/B1: 3.93084	Sterimol/B2: 5.29026	Sterimol/B3: 5.54951
Sterimol/B4: 6.62276	Sterimol/L: 14.8639

Surface and Volume Properties
Accessible surface: 615.24	Positive charged surface: 404.446	Negative charged surface: 210.795	Volume: 370.125
Hydrophobic surface: 469.519	Hydrophilic surface: 145.721

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs00700243
CHEMBRIDGE-ZINC01950564