MMsINC Database Search


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MMsINC code: MMs01380820

Type: Neutral
Formula: C₂₁H₁₆N₄

SMILES:

n1c(nc2c(cccc2)c1N1CCc2c1cccc2)-c1cccnc1

InChI:

InChI=1/C21H16N4/c1-4-10-19-15(6-1)11-13-25(19)21-17-8-2-3-9-18(17)23-20(24-21)16-7-5-12-22-14-16/h1-10,12,14H,11,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5117 kcal/mol

Physical Properties
Molecular Weight: 324.387 g/mol	logS: -5.80834	SlogP: 4.38597	Reactive groups: 0

Topological Properties
Globularity: 0.153582	Sterimol/B1: 3.04062	Sterimol/B2: 3.16181	Sterimol/B3: 5.94231
Sterimol/B4: 8.78361	Sterimol/L: 14.9465

Surface and Volume Properties
Accessible surface: 573.391	Positive charged surface: 368.669	Negative charged surface: 196.803	Volume: 321.875
Hydrophobic surface: 524.513	Hydrophilic surface: 48.878

Pharmacophoric Properties
Hydrogen bond donors: 0	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.