MMsINC Database Search


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MMsINC code: MMs00331543

Type: Neutral
Formula: C₂₀H₂₂N₂O₃

SMILES:

O1CCCC1c1nc2c(n1CCOc1ccc(OC)cc1)cccc2

InChI:

InChI=1/C20H22N2O3/c1-23-15-8-10-16(11-9-15)24-14-12-22-18-6-3-2-5-17(18)21-20(22)19-7-4-13-25-19/h2-3,5-6,8-11,19H,4,7,12-14H2,1H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8993 kcal/mol

Physical Properties
Molecular Weight: 338.407 g/mol	logS: -4.09409	SlogP: 4.3373	Reactive groups: 0

Topological Properties
Globularity: 0.119853	Sterimol/B1: 2.04759	Sterimol/B2: 5.93009	Sterimol/B3: 6.29847
Sterimol/B4: 6.86853	Sterimol/L: 15.7773

Surface and Volume Properties
Accessible surface: 624.437	Positive charged surface: 430.893	Negative charged surface: 193.543	Volume: 333.625
Hydrophobic surface: 575.285	Hydrophilic surface: 49.152

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.