MMsINC Database Search


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MMsINC code: MMs03207643

Type: Neutral
Formula: C₁₇H₂₂N₂O₄

SMILES:

O(C)c1cc2c(NC(OC)C3N(C/C(/C3)=C/C)C2=O)cc1OC

InChI:

InChI=1/C17H22N2O4/c1-5-10-6-13-16(23-4)18-12-8-15(22-3)14(21-2)7-11(12)17(20)19(13)9-10/h5,7-8,13,16,18H,6,9H2,1-4H3/b10-5+/t13-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.442 kcal/mol

Physical Properties
Molecular Weight: 318.373 g/mol	logS: -2.36143	SlogP: 2.2626	Reactive groups: 0

Topological Properties
Globularity: 0.0800318	Sterimol/B1: 2.50721	Sterimol/B2: 4.30726	Sterimol/B3: 4.6831
Sterimol/B4: 5.22978	Sterimol/L: 15.3152

Surface and Volume Properties
Accessible surface: 558.551	Positive charged surface: 454.768	Negative charged surface: 103.784	Volume: 306.625
Hydrophobic surface: 469.63	Hydrophilic surface: 88.921

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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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Ions/Tautomers related molecules: no related molecules available.