MMsINC Database Search


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MMsINC code: MMs00872280

Type: Neutral
Formula: C₂₁H₁₈N₄

SMILES:

n1c(nc2c(cccc2)c1NCCc1ccccc1)-c1ccncc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0803 kcal/mol

Physical Properties
Molecular Weight: 326.403 g/mol	logS: -5.49903	SlogP: 4.34637	Reactive groups: 0

Topological Properties
Globularity: 0.0456723	Sterimol/B1: 3.6172	Sterimol/B2: 3.61789	Sterimol/B3: 6.22699
Sterimol/B4: 7.21655	Sterimol/L: 15.6383

Surface and Volume Properties
Accessible surface: 617.368	Positive charged surface: 378.97	Negative charged surface: 226.488	Volume: 328.5
Hydrophobic surface: 553.308	Hydrophilic surface: 64.06

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.