MMsINC Database Search


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MMsINC code: MMs02361669

Type: Neutral
Formula: C₁₅H₁₇NO₂

SMILES:

O(CCOc1ccccc1)c1cc(ccc1)CN

InChI:

InChI=1/C15H17NO2/c16-12-13-5-4-8-15(11-13)18-10-9-17-14-6-2-1-3-7-14/h1-8,11H,9-10,12,16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7488 kcal/mol

Physical Properties
Molecular Weight: 243.306 g/mol	logS: -2.9449	SlogP: 2.8695	Reactive groups: 0

Topological Properties
Globularity: 0.0409835	Sterimol/B1: 3.0871	Sterimol/B2: 3.22018	Sterimol/B3: 3.39046
Sterimol/B4: 5.22643	Sterimol/L: 16.0702

Surface and Volume Properties
Accessible surface: 519.423	Positive charged surface: 342.418	Negative charged surface: 177.005	Volume: 250.875
Hydrophobic surface: 434.379	Hydrophilic surface: 85.044

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

MMs02361670
NCID-ZINC01749257