MMsINC Database Search


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MMsINC code: MMs01377410

Type: Neutral
Formula: C₂₁H₂₀N₂O₂

SMILES:

O1CCOc2c1cc1c(nc(N3CCCC3)cc1-c1ccccc1)c2

InChI:

InChI=1/C21H20N2O2/c1-2-6-15(7-3-1)16-13-21(23-8-4-5-9-23)22-18-14-20-19(12-17(16)18)24-10-11-25-20/h1-3,6-7,12-14H,4-5,8-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.26 kcal/mol

Physical Properties
Molecular Weight: 332.403 g/mol	logS: -5.44045	SlogP: 4.2732	Reactive groups: 0

Topological Properties
Globularity: 0.0668853	Sterimol/B1: 2.44195	Sterimol/B2: 3.20294	Sterimol/B3: 3.42551
Sterimol/B4: 10.8993	Sterimol/L: 14.9826

Surface and Volume Properties
Accessible surface: 586.049	Positive charged surface: 412.933	Negative charged surface: 164.526	Volume: 324.125
Hydrophobic surface: 528.543	Hydrophilic surface: 57.506

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.