MMsINC Database Search


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

MMsINC code: MMs01752559

Type: Neutral
Formula: C₂₁H₂₂N₄O

SMILES:

Oc1ccccc1-c1nc(cc(n1)N1CCN(CC1)c1ccccc1)C

InChI:

InChI=1/C21H22N4O/c1-16-15-20(23-21(22-16)18-9-5-6-10-19(18)26)25-13-11-24(12-14-25)17-7-3-2-4-8-17/h2-10,15,26H,11-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=184.134 kcal/mol

Physical Properties
Molecular Weight: 346.434 g/mol	logS: -5.0341	SlogP: 3.48422	Reactive groups: 0

Topological Properties
Globularity: 0.0331217	Sterimol/B1: 2.19796	Sterimol/B2: 2.78157	Sterimol/B3: 3.70435
Sterimol/B4: 9.67114	Sterimol/L: 18.3816

Surface and Volume Properties
Accessible surface: 614.939	Positive charged surface: 402.264	Negative charged surface: 207.083	Volume: 344.25
Hydrophobic surface: 536.361	Hydrophilic surface: 78.578

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.