MMsINC Database Search


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MMsINC code: MMs01734605

Type: Neutral
Formula: C₁₆H₁₈N₂O₂

SMILES:

O1c2cc(ccc2OC1)CN(CCc1ncccc1)C

InChI:

InChI=1/C16H18N2O2/c1-18(9-7-14-4-2-3-8-17-14)11-13-5-6-15-16(10-13)20-12-19-15/h2-6,8,10H,7,9,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.424 kcal/mol

Physical Properties
Molecular Weight: 270.332 g/mol	logS: -1.93558	SlogP: 2.75117	Reactive groups: 0

Topological Properties
Globularity: 0.0439594	Sterimol/B1: 2.37689	Sterimol/B2: 2.42101	Sterimol/B3: 4.21323
Sterimol/B4: 5.58058	Sterimol/L: 17.7219

Surface and Volume Properties
Accessible surface: 523.34	Positive charged surface: 379.717	Negative charged surface: 143.622	Volume: 270.25
Hydrophobic surface: 453.897	Hydrophilic surface: 69.443

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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

MMs01734606
IBS-ZINC00300373