MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02811276

Type: Neutral
Formula: C₂₀H₂₄N₂O

SMILES:

O(Cc1nc2c(n1CCC(C)C)cccc2)c1ccccc1C

InChI:

InChI=1/C20H24N2O/c1-15(2)12-13-22-18-10-6-5-9-17(18)21-20(22)14-23-19-11-7-4-8-16(19)3/h4-11,15H,12-14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7214 kcal/mol

Physical Properties
Molecular Weight: 308.425 g/mol	logS: -5.06858	SlogP: 5.50262	Reactive groups: 0

Topological Properties
Globularity: 0.167381	Sterimol/B1: 2.05835	Sterimol/B2: 4.54068	Sterimol/B3: 6.32674
Sterimol/B4: 7.22506	Sterimol/L: 15.6884

Surface and Volume Properties
Accessible surface: 583.692	Positive charged surface: 363.468	Negative charged surface: 220.224	Volume: 330.5
Hydrophobic surface: 513.984	Hydrophilic surface: 69.708

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.