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MMsINC code: MMs00807285

Type: Neutral
Formula: C₁₉H₂₉NO₂

SMILES:

O(CCCCN1CC(CC(C1)C)C)c1ccccc1C(=O)C

InChI:

InChI=1/C19H29NO2/c1-15-12-16(2)14-20(13-15)10-6-7-11-22-19-9-5-4-8-18(19)17(3)21/h4-5,8-9,15-16H,6-7,10-14H2,1-3H3/t15-,16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9681 kcal/mol

Physical Properties
Molecular Weight: 303.446 g/mol	logS: -3.20665	SlogP: 4.0261	Reactive groups: 0

Topological Properties
Globularity: 0.0326907	Sterimol/B1: 2.38221	Sterimol/B2: 2.48579	Sterimol/B3: 4.43101
Sterimol/B4: 7.05411	Sterimol/L: 18.2215

Surface and Volume Properties
Accessible surface: 616.105	Positive charged surface: 451.169	Negative charged surface: 164.937	Volume: 330.75
Hydrophobic surface: 537.42	Hydrophilic surface: 78.685

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00807286
CHEMBRIDGE-ZINC04869881