MMsINC Database Search


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MMsINC code: MMs03452263

Type: Neutral
Formula: C₁₉H₁₈N₂O₂

SMILES:

o1c(c(nc1N1CCOCC1)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C19H18N2O2/c1-3-7-15(8-4-1)17-18(16-9-5-2-6-10-16)23-19(20-17)21-11-13-22-14-12-21/h1-10H,11-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.519 kcal/mol

Physical Properties
Molecular Weight: 306.365 g/mol	logS: -5.8104	SlogP: 3.8452	Reactive groups: 0

Topological Properties
Globularity: 0.0705693	Sterimol/B1: 2.66762	Sterimol/B2: 2.94083	Sterimol/B3: 3.43
Sterimol/B4: 9.09857	Sterimol/L: 13.8689

Surface and Volume Properties
Accessible surface: 555.927	Positive charged surface: 388.118	Negative charged surface: 167.809	Volume: 303.625
Hydrophobic surface: 510.956	Hydrophilic surface: 44.971

Pharmacophoric Properties
Hydrogen bond donors: 0	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.