MMsINC Database Search


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MMsINC code: MMs02640732

Type: Neutral
Formula: C₁₉H₂₃NO

SMILES:

OCCN(Cc1ccccc1)C\C(=C\c1ccccc1)\C

InChI:

InChI=1/C19H23NO/c1-17(14-18-8-4-2-5-9-18)15-20(12-13-21)16-19-10-6-3-7-11-19/h2-11,14,21H,12-13,15-16H2,1H3/b17-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.548 kcal/mol

Physical Properties
Molecular Weight: 281.399 g/mol	logS: -3.34446	SlogP: 3.8508	Reactive groups: 0

Topological Properties
Globularity: 0.29939	Sterimol/B1: 2.43805	Sterimol/B2: 2.53817	Sterimol/B3: 6.51336
Sterimol/B4: 7.67024	Sterimol/L: 13.6998

Surface and Volume Properties
Accessible surface: 534.337	Positive charged surface: 334.798	Negative charged surface: 199.538	Volume: 303.75
Hydrophobic surface: 474.653	Hydrophilic surface: 59.684

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02640733
PUBCHEM-ZINC00215860