MMsINC Database Search


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MMsINC code: MMs02706668

Type: Neutral
Formula: C₁₇H₁₉NO₃

SMILES:

O1CCOc2c1cc(NCc1ccccc1OCC)cc2

InChI:

InChI=1/C17H19NO3/c1-2-19-15-6-4-3-5-13(15)12-18-14-7-8-16-17(11-14)21-10-9-20-16/h3-8,11,18H,2,9-10,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3204 kcal/mol

Physical Properties
Molecular Weight: 285.343 g/mol	logS: -3.57643	SlogP: 3.735	Reactive groups: 0

Topological Properties
Globularity: 0.0800783	Sterimol/B1: 2.33461	Sterimol/B2: 3.87024	Sterimol/B3: 3.94618
Sterimol/B4: 8.6445	Sterimol/L: 16.0591

Surface and Volume Properties
Accessible surface: 552.789	Positive charged surface: 388.81	Negative charged surface: 163.98	Volume: 284.875
Hydrophobic surface: 489.37	Hydrophilic surface: 63.419

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.