MMsINC Database Search


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MMsINC code: MMs02587246

Type: Neutral
Formula: C₁₈H₁₈N₂O₄

SMILES:

O(C)c1cc(ccc1OC)CN1c2c(cccc2C)\C(=N\O)\C1=O

InChI:

InChI=1/C18H18N2O4/c1-11-5-4-6-13-16(19-22)18(21)20(17(11)13)10-12-7-8-14(23-2)15(9-12)24-3/h4-9,22H,10H2,1-3H3/b19-16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.88 kcal/mol

Physical Properties
Molecular Weight: 326.352 g/mol	logS: -3.77908	SlogP: 3.00372	Reactive groups: 0

Topological Properties
Globularity: 0.142885	Sterimol/B1: 2.82907	Sterimol/B2: 3.35281	Sterimol/B3: 4.62195
Sterimol/B4: 8.79376	Sterimol/L: 14.8307

Surface and Volume Properties
Accessible surface: 550.655	Positive charged surface: 375.906	Negative charged surface: 174.748	Volume: 305.875
Hydrophobic surface: 414.714	Hydrophilic surface: 135.941

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.