MMsINC Database Search


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MMsINC code: MMs00585031

Type: Neutral
Formula: C₂₀H₁₉NO₂

SMILES:

O1c2c(CN(C1)c1ccccc1OCC)c1c(cc2)cccc1

InChI:

InChI=1/C20H19NO2/c1-2-22-20-10-6-5-9-18(20)21-13-17-16-8-4-3-7-15(16)11-12-19(17)23-14-21/h3-12H,2,13-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.973 kcal/mol

Physical Properties
Molecular Weight: 305.377 g/mol	logS: -5.24038	SlogP: 4.8614	Reactive groups: 0

Topological Properties
Globularity: 0.184634	Sterimol/B1: 2.00103	Sterimol/B2: 4.22939	Sterimol/B3: 5.41489
Sterimol/B4: 8.86924	Sterimol/L: 14.1905

Surface and Volume Properties
Accessible surface: 552.896	Positive charged surface: 344.389	Negative charged surface: 200.29	Volume: 305
Hydrophobic surface: 502.034	Hydrophilic surface: 50.862

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.