MMsINC Database Search


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MMsINC code: MMs00733669

Type: Neutral
Formula: C₁₈H₂₁NO₂

SMILES:

Oc1cc2c(cc1C(=O)N(C)C1CCCCC1)cccc2

InChI:

InChI=1/C18H21NO2/c1-19(15-9-3-2-4-10-15)18(21)16-11-13-7-5-6-8-14(13)12-17(16)20/h5-8,11-12,15,20H,2-4,9-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3702 kcal/mol

Physical Properties
Molecular Weight: 283.371 g/mol	logS: -4.41209	SlogP: 3.9501	Reactive groups: 0

Topological Properties
Globularity: 0.0523483	Sterimol/B1: 2.22554	Sterimol/B2: 3.74463	Sterimol/B3: 4.37326
Sterimol/B4: 5.63937	Sterimol/L: 16.2738

Surface and Volume Properties
Accessible surface: 522.017	Positive charged surface: 345.218	Negative charged surface: 166.307	Volume: 287.625
Hydrophobic surface: 452.477	Hydrophilic surface: 69.54

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.