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MMsINC code: MMs01767516

Type: Tautomer
Formula: C₂₃H₂₂N₂O₃

SMILES:

O(C(=O)c1ccccc1C)c1ccccc1\C=C/1\N=C2N(CCCCC2)C\1=O

InChI:

InChI=1/C23H22N2O3/c1-16-9-4-6-11-18(16)23(27)28-20-12-7-5-10-17(20)15-19-22(26)25-14-8-2-3-13-21(25)24-19/h4-7,9-12,15H,2-3,8,13-14H2,1H3/b19-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.486 kcal/mol

Physical Properties
Molecular Weight: 374.44 g/mol	logS: -5.85136	SlogP: 4.36982	Reactive groups: 0

Topological Properties
Globularity: 0.143543	Sterimol/B1: 2.23238	Sterimol/B2: 3.79002	Sterimol/B3: 6.26039
Sterimol/B4: 8.77361	Sterimol/L: 14.4582

Surface and Volume Properties
Accessible surface: 635.533	Positive charged surface: 407.694	Negative charged surface: 227.839	Volume: 363
Hydrophobic surface: 584.742	Hydrophilic surface: 50.791

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:

MMs01767514
IBS-ZINC01409672