MMsINC Database Search


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MMsINC code: MMs00135468

Type: Neutral
Formula: C₁₈H₁₈N₂O₃

SMILES:

O(C)c1cc(ccc1OC)-c1nn(cc1CO)-c1ccccc1

InChI:

InChI=1/C18H18N2O3/c1-22-16-9-8-13(10-17(16)23-2)18-14(12-21)11-20(19-18)15-6-4-3-5-7-15/h3-11,21H,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.9582 kcal/mol

Physical Properties
Molecular Weight: 310.353 g/mol	logS: -3.80575	SlogP: 3.3152	Reactive groups: 0

Topological Properties
Globularity: 0.0368465	Sterimol/B1: 2.4981	Sterimol/B2: 4.20782	Sterimol/B3: 5.88666
Sterimol/B4: 6.28496	Sterimol/L: 17.353

Surface and Volume Properties
Accessible surface: 574.766	Positive charged surface: 386.069	Negative charged surface: 188.697	Volume: 302
Hydrophobic surface: 469.203	Hydrophilic surface: 105.563

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

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Ions/Tautomers related molecules: no related molecules available.