MMsINC Database Search


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MMsINC code: MMs00610799

Type: Neutral
Formula: C₁₆H₂₁NO₂

SMILES:

O(C)c1cc(ccc1)C(=O)NCCC=1CCCCC=1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.0372 kcal/mol

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

Topological Properties
Globularity: 0.0377537	Sterimol/B1: 2.69445	Sterimol/B2: 3.33073	Sterimol/B3: 3.54041
Sterimol/B4: 5.07698	Sterimol/L: 18.3049

Surface and Volume Properties
Accessible surface: 538.233	Positive charged surface: 384.793	Negative charged surface: 153.44	Volume: 271.75
Hydrophobic surface: 472.48	Hydrophilic surface: 65.753

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.