MMsINC Database Search


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MMsINC code: MMs00504905

Type: Neutral
Formula: C₂₁H₁₉NO₂

SMILES:

O(CC(=O)N1CCCc2c1cccc2)c1cc2c(cc1)cccc2

InChI:

InChI=1/C21H19NO2/c23-21(22-13-5-9-17-7-3-4-10-20(17)22)15-24-19-12-11-16-6-1-2-8-18(16)14-19/h1-4,6-8,10-12,14H,5,9,13,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.483 kcal/mol

Physical Properties
Molecular Weight: 317.388 g/mol	logS: -5.58922	SlogP: 4.19797	Reactive groups: 0

Topological Properties
Globularity: 0.0094688	Sterimol/B1: 2.95699	Sterimol/B2: 3.00948	Sterimol/B3: 4.54179
Sterimol/B4: 5.36472	Sterimol/L: 18.3597

Surface and Volume Properties
Accessible surface: 573.396	Positive charged surface: 341.343	Negative charged surface: 221.789	Volume: 314.625
Hydrophobic surface: 540.621	Hydrophilic surface: 32.775

Pharmacophoric Properties
Hydrogen bond donors: 0	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.