MMsINC Database Search


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

MMsINC code: MMs00731868

Type: Neutral
Formula: C₂₀H₂₂N₄O

SMILES:

O1CCN(CC1)c1nc(NCCc2ccccc2)c2c(n1)cccc2

InChI:

InChI=1/C20H22N4O/c1-2-6-16(7-3-1)10-11-21-19-17-8-4-5-9-18(17)22-20(23-19)24-12-14-25-15-13-24/h1-9H,10-15H2,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.016 kcal/mol

Physical Properties
Molecular Weight: 334.423 g/mol	logS: -4.89214	SlogP: 3.12097	Reactive groups: 0

Topological Properties
Globularity: 0.0610898	Sterimol/B1: 3.60359	Sterimol/B2: 3.71542	Sterimol/B3: 4.69398
Sterimol/B4: 8.35437	Sterimol/L: 15.2079

Surface and Volume Properties
Accessible surface: 621.03	Positive charged surface: 425.714	Negative charged surface: 189.361	Volume: 335.375
Hydrophobic surface: 551.333	Hydrophilic surface: 69.697

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.