MMsINC Database Search


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MMsINC code: MMs03311506

Type: Neutral
Formula: C₁₈H₁₈N₂O₄

SMILES:

o1c2c(nc1NC(Cc1ccc(O)cc1)C(OCC)=O)cccc2

InChI:

InChI=1/C18H18N2O4/c1-2-23-17(22)15(11-12-7-9-13(21)10-8-12)20-18-19-14-5-3-4-6-16(14)24-18/h3-10,15,21H,2,11H2,1H3,(H,19,20)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.957 kcal/mol

Physical Properties
Molecular Weight: 326.352 g/mol	logS: -4.61589	SlogP: 3.11967	Reactive groups: 0

Topological Properties
Globularity: 0.142932	Sterimol/B1: 2.53735	Sterimol/B2: 3.39947	Sterimol/B3: 4.1368
Sterimol/B4: 12.1549	Sterimol/L: 14.3052

Surface and Volume Properties
Accessible surface: 603.848	Positive charged surface: 371.85	Negative charged surface: 231.997	Volume: 309.375
Hydrophobic surface: 454.049	Hydrophilic surface: 149.799

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.