MMsINC Database Search


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MMsINC code: MMs01987978

Type: Neutral
Formula: C₁₉H₂₉NO₂

SMILES:

O(CCCC(=O)NC1CCCCCC1)c1ccc(cc1C)C

InChI:

InChI=1/C19H29NO2/c1-15-11-12-18(16(2)14-15)22-13-7-10-19(21)20-17-8-5-3-4-6-9-17/h11-12,14,17H,3-10,13H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6337 kcal/mol

Physical Properties
Molecular Weight: 303.446 g/mol	logS: -4.31227	SlogP: 4.30144	Reactive groups: 0

Topological Properties
Globularity: 0.0248636	Sterimol/B1: 3.01515	Sterimol/B2: 3.2878	Sterimol/B3: 3.68924
Sterimol/B4: 5.72387	Sterimol/L: 20.2386

Surface and Volume Properties
Accessible surface: 620.764	Positive charged surface: 453.818	Negative charged surface: 166.946	Volume: 325.75
Hydrophobic surface: 579.626	Hydrophilic surface: 41.138

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: no related molecules available.