MMsINC Database Search


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MMsINC code: MMs00331538

Type: Neutral
Formula: C₂₀H₂₂N₂O₃

SMILES:

O1CCCC1c1nc2c(n1CCOc1ccccc1OC)cccc2

InChI:

InChI=1/C20H22N2O3/c1-23-17-9-4-5-10-18(17)25-14-12-22-16-8-3-2-7-15(16)21-20(22)19-11-6-13-24-19/h2-5,7-10,19H,6,11-14H2,1H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7586 kcal/mol

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

Topological Properties
Globularity: 0.13536	Sterimol/B1: 2.57186	Sterimol/B2: 5.97652	Sterimol/B3: 6.7148
Sterimol/B4: 6.98164	Sterimol/L: 14.9738

Surface and Volume Properties
Accessible surface: 619.243	Positive charged surface: 430.446	Negative charged surface: 188.797	Volume: 333.125
Hydrophobic surface: 572.929	Hydrophilic surface: 46.314

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.