MMsINC Database Search


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MMsINC code: MMs00585806

Type: Neutral
Formula: C₁₆H₂₁NO₂

SMILES:

O(C)c1ccc(cc1)C(=O)NCCC=1CCCCC=1

InChI:

InChI=1/C16H21NO2/c1-19-15-9-7-14(8-10-15)16(18)17-12-11-13-5-3-2-4-6-13/h5,7-10H,2-4,6,11-12H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.2009 kcal/mol

Physical Properties
Molecular Weight: 259.349 g/mol	logS: -3.54874	SlogP: 3.3155	Reactive groups: 0

Topological Properties
Globularity: 0.0395241	Sterimol/B1: 2.05896	Sterimol/B2: 3.27783	Sterimol/B3: 3.61592
Sterimol/B4: 5.73978	Sterimol/L: 18.3286

Surface and Volume Properties
Accessible surface: 538.135	Positive charged surface: 382.404	Negative charged surface: 155.731	Volume: 273.25
Hydrophobic surface: 471.546	Hydrophilic surface: 66.589

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.