MMsINC Database Search


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

MMsINC code: MMs00718612

Type: Neutral
Formula: C₂₂H₂₁N₃O₂

SMILES:

Oc1c2nc(N(CCCC)c3nc4c(cc3)cccc4O)ccc2ccc1

InChI:

InChI=1/C22H21N3O2/c1-2-3-14-25(19-12-10-15-6-4-8-17(26)21(15)23-19)20-13-11-16-7-5-9-18(27)22(16)24-20/h4-13,26-27H,2-3,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.954 kcal/mol

Physical Properties
Molecular Weight: 359.429 g/mol	logS: -5.25605	SlogP: 5.1324	Reactive groups: 0

Topological Properties
Globularity: 0.173781	Sterimol/B1: 2.5258	Sterimol/B2: 3.42683	Sterimol/B3: 5.51676
Sterimol/B4: 10.7824	Sterimol/L: 14.8346

Surface and Volume Properties
Accessible surface: 635.923	Positive charged surface: 399.721	Negative charged surface: 225.94	Volume: 352.5
Hydrophobic surface: 495.829	Hydrophilic surface: 140.094

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.