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MMsINC code: MMs01092938

Type: Ionized
Formula: C₂₂H₂₇N₂O₃-

SMILES:

Oc1c(cc(cc1C(C)(C)C)\C=N\Nc1ccc(cc1)C(=O)[O-])C(C)(C)C

InChI:

InChI=1/C22H28N2O3/c1-21(2,3)17-11-14(12-18(19(17)25)22(4,5)6)13-23-24-16-9-7-15(8-10-16)20(26)27/h7-13,24-25H,1-6H3,(H,26,27)/p-1/b23-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.664 kcal/mol

Physical Properties
Molecular Weight: 367.469 g/mol	logS: -6.28707	SlogP: 3.7967	Reactive groups: 0

Topological Properties
Globularity: 0.0432705	Sterimol/B1: 2.02468	Sterimol/B2: 3.57637	Sterimol/B3: 3.75741
Sterimol/B4: 9.30088	Sterimol/L: 18.5582

Surface and Volume Properties
Accessible surface: 662.976	Positive charged surface: 402.703	Negative charged surface: 260.272	Volume: 381.25
Hydrophobic surface: 432.606	Hydrophilic surface: 230.37

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs01092937
CHEMSTAR-ZINC04064700