MMsINC Database Search


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MMsINC code: MMs00872850

Type: Neutral
Formula: C₂₀H₂₄N₂O₂

SMILES:

O(C)c1cc(ccc1OC)-c1nc2c(n1CCCCC)cccc2

InChI:

InChI=1/C20H24N2O2/c1-4-5-8-13-22-17-10-7-6-9-16(17)21-20(22)15-11-12-18(23-2)19(14-15)24-3/h6-7,9-12,14H,4-5,8,13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.0121 kcal/mol

Physical Properties
Molecular Weight: 324.424 g/mol	logS: -6.04443	SlogP: 5.1771	Reactive groups: 0

Topological Properties
Globularity: 0.0430977	Sterimol/B1: 2.09417	Sterimol/B2: 2.80431	Sterimol/B3: 3.42124
Sterimol/B4: 11.8011	Sterimol/L: 13.9221

Surface and Volume Properties
Accessible surface: 608.434	Positive charged surface: 445.048	Negative charged surface: 163.386	Volume: 336.125
Hydrophobic surface: 548.956	Hydrophilic surface: 59.478

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.