MMsINC Database Search


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MMsINC code: MMs00800936

Type: Neutral
Formula: C₁₉H₁₈N₂O₄

SMILES:

O(C)c1cc(ccc1O)\C=C\C1=Nc2c(cccc2)C(=O)N1CCO

InChI:

InChI=1/C19H18N2O4/c1-25-17-12-13(6-8-16(17)23)7-9-18-20-15-5-3-2-4-14(15)19(24)21(18)10-11-22/h2-9,12,22-23H,10-11H2,1H3/b9-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.0448 kcal/mol

Physical Properties
Molecular Weight: 338.363 g/mol	logS: -3.84507	SlogP: 2.5923	Reactive groups: 0

Topological Properties
Globularity: 0.0262208	Sterimol/B1: 3.03328	Sterimol/B2: 3.04101	Sterimol/B3: 3.20239
Sterimol/B4: 8.5209	Sterimol/L: 16.2426

Surface and Volume Properties
Accessible surface: 595.264	Positive charged surface: 394.372	Negative charged surface: 200.892	Volume: 317.375
Hydrophobic surface: 457.129	Hydrophilic surface: 138.135

Pharmacophoric Properties
Hydrogen bond donors: 2	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.