MMsINC Database Search


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MMsINC code: MMs02511261

Type: Neutral
Formula: C₁₈H₂₁NO₂

SMILES:

OCC1(CC1C(=O)NC(C)c1c2c(ccc1)cccc2)C

InChI:

InChI=1/C18H21NO2/c1-12(19-17(21)16-10-18(16,2)11-20)14-9-5-7-13-6-3-4-8-15(13)14/h3-9,12,16,20H,10-11H2,1-2H3,(H,19,21)/t12-,16+,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2687 kcal/mol

Physical Properties
Molecular Weight: 283.371 g/mol	logS: -3.91875	SlogP: 3.131	Reactive groups: 0

Topological Properties
Globularity: 0.0825254	Sterimol/B1: 2.06314	Sterimol/B2: 4.22036	Sterimol/B3: 5.73147
Sterimol/B4: 5.97651	Sterimol/L: 15.3423

Surface and Volume Properties
Accessible surface: 545.093	Positive charged surface: 337.472	Negative charged surface: 198.011	Volume: 291.375
Hydrophobic surface: 429.481	Hydrophilic surface: 115.612

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.