MMsINC Database Search


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MMsINC code: MMs01016263

Type: Neutral
Formula: C₂₀H₂₄N₂O

SMILES:

OC(c1ccccc1)c1nc2c(n1CCCCCC)cccc2

InChI:

InChI=1/C20H24N2O/c1-2-3-4-10-15-22-18-14-9-8-13-17(18)21-20(22)19(23)16-11-6-5-7-12-16/h5-9,11-14,19,23H,2-4,10,15H2,1H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7754 kcal/mol

Physical Properties
Molecular Weight: 308.425 g/mol	logS: -5.14397	SlogP: 5.0602	Reactive groups: 0

Topological Properties
Globularity: 0.098491	Sterimol/B1: 3.70837	Sterimol/B2: 4.34728	Sterimol/B3: 4.35092
Sterimol/B4: 8.20599	Sterimol/L: 16.348

Surface and Volume Properties
Accessible surface: 606.032	Positive charged surface: 378.292	Negative charged surface: 227.74	Volume: 328
Hydrophobic surface: 527.602	Hydrophilic surface: 78.43

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.