MMsINC Database Search


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MMsINC code: MMs01039157

Type: Neutral
Formula: C₁₉H₁₈N₂O₃

SMILES:

o1nc(cc1NC(=O)c1ccc(OCCC)cc1)-c1ccccc1

InChI:

InChI=1/C19H18N2O3/c1-2-12-23-16-10-8-15(9-11-16)19(22)20-18-13-17(21-24-18)14-6-4-3-5-7-14/h3-11,13H,2,12H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7393 kcal/mol

Physical Properties
Molecular Weight: 322.364 g/mol	logS: -5.28702	SlogP: 4.3827	Reactive groups: 0

Topological Properties
Globularity: 0.00355934	Sterimol/B1: 2.37573	Sterimol/B2: 2.37617	Sterimol/B3: 2.69816
Sterimol/B4: 6.90626	Sterimol/L: 21.4234

Surface and Volume Properties
Accessible surface: 613.471	Positive charged surface: 353.008	Negative charged surface: 260.463	Volume: 313.875
Hydrophobic surface: 495.167	Hydrophilic surface: 118.304

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.