MMsINC Database Search


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MMsINC code: MMs02815207

Type: Neutral
Formula: C₂₀H₂₂N₄

SMILES:

n1c(-c2ccccc2)c(CCCCc2ccccc2)c(nc1N)N

InChI:

InChI=1/C20H22N4/c21-19-17(14-8-7-11-15-9-3-1-4-10-15)18(23-20(22)24-19)16-12-5-2-6-13-16/h1-6,9-10,12-13H,7-8,11,14H2,(H4,21,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.8819 kcal/mol

Physical Properties
Molecular Weight: 318.424 g/mol	logS: -6.24597	SlogP: 3.87334	Reactive groups: 0

Topological Properties
Globularity: 0.0691373	Sterimol/B1: 3.47399	Sterimol/B2: 3.57194	Sterimol/B3: 5.47482
Sterimol/B4: 6.64634	Sterimol/L: 17.0672

Surface and Volume Properties
Accessible surface: 608.57	Positive charged surface: 391.1	Negative charged surface: 214.844	Volume: 327.875
Hydrophobic surface: 437.259	Hydrophilic surface: 171.311

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.