MMsINC Database Search


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

MMsINC code: MMs00275990

Type: Neutral
Formula: C₂₀H₂₄N₂O₂

SMILES:

O(CCCn1c2c(nc1CCCO)cccc2)c1ccccc1C

InChI:

InChI=1/C20H24N2O2/c1-16-8-2-5-11-19(16)24-15-7-13-22-18-10-4-3-9-17(18)21-20(22)12-6-14-23/h2-5,8-11,23H,6-7,12-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2031 kcal/mol

Physical Properties
Molecular Weight: 324.424 g/mol	logS: -3.77163	SlogP: 4.00509	Reactive groups: 0

Topological Properties
Globularity: 0.116599	Sterimol/B1: 1.99903	Sterimol/B2: 5.71804	Sterimol/B3: 6.62816
Sterimol/B4: 7.26655	Sterimol/L: 16.6684

Surface and Volume Properties
Accessible surface: 631.746	Positive charged surface: 414.122	Negative charged surface: 217.624	Volume: 336
Hydrophobic surface: 553.769	Hydrophilic surface: 77.977

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.