MMsINC Database Search


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MMsINC code: MMs01748343

Type: Neutral
Formula: C₂₁H₁₈N₄

SMILES:

n1c(nc2c(cccc2)c1NCCc1ccccc1)-c1ncccc1

InChI:

InChI=1/C21H18N4/c1-2-8-16(9-3-1)13-15-23-20-17-10-4-5-11-18(17)24-21(25-20)19-12-6-7-14-22-19/h1-12,14H,13,15H2,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7 kcal/mol

Physical Properties
Molecular Weight: 326.403 g/mol	logS: -5.46783	SlogP: 4.34637	Reactive groups: 0

Topological Properties
Globularity: 0.0451127	Sterimol/B1: 3.61737	Sterimol/B2: 3.61751	Sterimol/B3: 6.49597
Sterimol/B4: 7.65661	Sterimol/L: 15.4945

Surface and Volume Properties
Accessible surface: 623.389	Positive charged surface: 378.501	Negative charged surface: 238.934	Volume: 328.375
Hydrophobic surface: 558.139	Hydrophilic surface: 65.25

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

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Ions/Tautomers related molecules: no related molecules available.