MMsINC Database Search


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MMsINC code: MMs03022515

Type: Neutral
Formula: C₁₆H₁₉NO₂

SMILES:

O(c1ccccc1OCCN(C)C)c1ccccc1

InChI:

InChI=1/C16H19NO2/c1-17(2)12-13-18-15-10-6-7-11-16(15)19-14-8-4-3-5-9-14/h3-11H,12-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0054 kcal/mol

Physical Properties
Molecular Weight: 257.333 g/mol	logS: -3.11586	SlogP: 3.4193	Reactive groups: 0

Topological Properties
Globularity: 0.094678	Sterimol/B1: 2.32467	Sterimol/B2: 4.00366	Sterimol/B3: 5.04888
Sterimol/B4: 6.55316	Sterimol/L: 14.6315

Surface and Volume Properties
Accessible surface: 531.002	Positive charged surface: 379.72	Negative charged surface: 151.282	Volume: 270.625
Hydrophobic surface: 525.97	Hydrophilic surface: 5.0319999999999

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

MMs03022516
PUBCHEM-ZINC03613898