MMsINC Database Search


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

MMsINC code: MMs03381006

Type: Neutral
Formula: C₂₂H₂₆N₄O

SMILES:

O1CCN(CC1)CCc1nc(NCCc2ccccc2)c2c(n1)cccc2

InChI:

InChI=1/C22H26N4O/c1-2-6-18(7-3-1)10-12-23-22-19-8-4-5-9-20(19)24-21(25-22)11-13-26-14-16-27-17-15-26/h1-9H,10-17H2,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.0228 kcal/mol

Physical Properties
Molecular Weight: 362.477 g/mol	logS: -4.12773	SlogP: 3.15904	Reactive groups: 0

Topological Properties
Globularity: 0.0708882	Sterimol/B1: 2.51215	Sterimol/B2: 3.54849	Sterimol/B3: 3.80493
Sterimol/B4: 12.2991	Sterimol/L: 15.7819

Surface and Volume Properties
Accessible surface: 692.075	Positive charged surface: 488.2	Negative charged surface: 197.92	Volume: 369.75
Hydrophobic surface: 631.047	Hydrophilic surface: 61.028

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

search links for this molecule:

Ions/Tautomers related molecules

MMs03381007
PUBCHEM-ZINC05768831