MMsINC Database Search


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MMsINC code: MMs01613276

Type: Neutral
Formula: C₁₉H₁₉NO₂

SMILES:

o1c2c(cccc2)c(C)c1C(=O)NCCCc1ccccc1

InChI:

InChI=1/C19H19NO2/c1-14-16-11-5-6-12-17(16)22-18(14)19(21)20-13-7-10-15-8-3-2-4-9-15/h2-6,8-9,11-12H,7,10,13H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.3268 kcal/mol

Physical Properties
Molecular Weight: 293.366 g/mol	logS: -5.32087	SlogP: 4.10379	Reactive groups: 0

Topological Properties
Globularity: 0.0330998	Sterimol/B1: 2.04732	Sterimol/B2: 3.6172	Sterimol/B3: 3.61923
Sterimol/B4: 7.55198	Sterimol/L: 18.5288

Surface and Volume Properties
Accessible surface: 580	Positive charged surface: 354.875	Negative charged surface: 219.198	Volume: 302
Hydrophobic surface: 532.18	Hydrophilic surface: 47.82

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.