MMsINC Database Search


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MMsINC code: MMs02293133

Type: Neutral
Formula: C₁₈H₁₈N₂O₄

SMILES:

o1cc(cc1-c1[nH]c(cc1-c1ccn(c1)C(=O)C)C(OCC)=O)C

InChI:

InChI=1/C18H18N2O4/c1-4-23-18(22)15-8-14(13-5-6-20(9-13)12(3)21)17(19-15)16-7-11(2)10-24-16/h5-10,19H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9167 kcal/mol

Physical Properties
Molecular Weight: 326.352 g/mol	logS: -3.97134	SlogP: 3.88842	Reactive groups: 0

Topological Properties
Globularity: 0.0344687	Sterimol/B1: 2.97189	Sterimol/B2: 3.33634	Sterimol/B3: 4.54382
Sterimol/B4: 8.08463	Sterimol/L: 17.5148

Surface and Volume Properties
Accessible surface: 614.036	Positive charged surface: 357.471	Negative charged surface: 251.966	Volume: 311.5
Hydrophobic surface: 442.824	Hydrophilic surface: 171.212

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.