MMsINC Database Search


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MMsINC code: MMs00751917

Type: Neutral
Formula: C₁₆H₂₁NO₂

SMILES:

O(CC=C)c1ccc(cc1)C(=O)NC1CCCCC1

InChI:

InChI=1/C16H21NO2/c1-2-12-19-15-10-8-13(9-11-15)16(18)17-14-6-4-3-5-7-14/h2,8-11,14H,1,3-7,12H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2076 kcal/mol

Physical Properties
Molecular Weight: 259.349 g/mol	logS: -3.54876	SlogP: 3.3139	Reactive groups: 0

Topological Properties
Globularity: 0.0328409	Sterimol/B1: 2.35853	Sterimol/B2: 3.01737	Sterimol/B3: 3.34823
Sterimol/B4: 5.88414	Sterimol/L: 18.4044

Surface and Volume Properties
Accessible surface: 534.444	Positive charged surface: 353.508	Negative charged surface: 180.937	Volume: 270.5
Hydrophobic surface: 431.013	Hydrophilic surface: 103.431

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.