MMsINC Database Search


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

MMsINC code: MMs00868661

Type: Neutral
Formula: C₂₂H₂₅N₃O

SMILES:

O(CCC)c1ccc(cc1)-c1nc(N2CCCCC2)c2c(n1)cccc2

InChI:

InChI=1/C22H25N3O/c1-2-16-26-18-12-10-17(11-13-18)21-23-20-9-5-4-8-19(20)22(24-21)25-14-6-3-7-15-25/h4-5,8-13H,2-3,6-7,14-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.767 kcal/mol

Physical Properties
Molecular Weight: 347.462 g/mol	logS: -6.39226	SlogP: 5.0759	Reactive groups: 0

Topological Properties
Globularity: 0.0348839	Sterimol/B1: 3.62217	Sterimol/B2: 3.62615	Sterimol/B3: 4.66417
Sterimol/B4: 7.90058	Sterimol/L: 18.1516

Surface and Volume Properties
Accessible surface: 650.79	Positive charged surface: 447.791	Negative charged surface: 193.784	Volume: 357.25
Hydrophobic surface: 586.843	Hydrophilic surface: 63.947

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.