MMsINC Database Search


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MMsINC code: MMs03160299

Type: Neutral
Formula: C₁₉H₂₃NO₂

SMILES:

O1CCCC1CNCc1cc(OCc2ccccc2)ccc1

InChI:

InChI=1/C19H23NO2/c1-2-6-16(7-3-1)15-22-18-9-4-8-17(12-18)13-20-14-19-10-5-11-21-19/h1-4,6-9,12,19-20H,5,10-11,13-15H2/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.429 kcal/mol

Physical Properties
Molecular Weight: 297.398 g/mol	logS: -3.63868	SlogP: 4.067	Reactive groups: 0

Topological Properties
Globularity: 0.0486724	Sterimol/B1: 2.68139	Sterimol/B2: 3.1483	Sterimol/B3: 3.80422
Sterimol/B4: 7.8999	Sterimol/L: 18.0928

Surface and Volume Properties
Accessible surface: 615.407	Positive charged surface: 418.443	Negative charged surface: 196.964	Volume: 311.875
Hydrophobic surface: 571.888	Hydrophilic surface: 43.519

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03160300
PUBCHEM-ZINC04700844