MMsINC Database Search


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MMsINC code: MMs01559534

Type: Tautomer
Formula: C₂₁H₂₂N₂O₃

SMILES:

O(C)c1ccc(cc1)\C=C\c1nc2cc(ccc2n1CC)C(OCC)=O

InChI:

InChI=1/C21H22N2O3/c1-4-23-19-12-9-16(21(24)26-5-2)14-18(19)22-20(23)13-8-15-6-10-17(25-3)11-7-15/h6-14H,4-5H2,1-3H3/b13-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4014 kcal/mol

Physical Properties
Molecular Weight: 350.418 g/mol	logS: -4.86422	SlogP: 4.6783	Reactive groups: 0

Topological Properties
Globularity: 0.00987472	Sterimol/B1: 2.0801	Sterimol/B2: 2.5013	Sterimol/B3: 3.49305
Sterimol/B4: 8.07718	Sterimol/L: 22.7184

Surface and Volume Properties
Accessible surface: 660.521	Positive charged surface: 436.353	Negative charged surface: 224.168	Volume: 350.875
Hydrophobic surface: 546.254	Hydrophilic surface: 114.267

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs01559533
ENAMINE-ZINC04864936