MMsINC Database Search


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MMsINC code: MMs02097925

Type: Neutral
Formula: C₁₇H₁₉NO₂

SMILES:

O1N(C(CC1OCC)c1ccccc1)c1ccccc1

InChI:

InChI=1/C17H19NO2/c1-2-19-17-13-16(14-9-5-3-6-10-14)18(20-17)15-11-7-4-8-12-15/h3-12,16-17H,2,13H2,1H3/t16-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.072 kcal/mol

Physical Properties
Molecular Weight: 269.344 g/mol	logS: -3.799	SlogP: 4.0277	Reactive groups: 1

Topological Properties
Globularity: 0.103934	Sterimol/B1: 3.45664	Sterimol/B2: 4.03188	Sterimol/B3: 4.1269
Sterimol/B4: 7.55666	Sterimol/L: 14.0471

Surface and Volume Properties
Accessible surface: 529.745	Positive charged surface: 337.165	Negative charged surface: 192.58	Volume: 277.625
Hydrophobic surface: 492.664	Hydrophilic surface: 37.081

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.