MMsINC Database Search


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MMsINC code: MMs00476124

Type: Neutral
Formula: C₂₁H₂₆N₄

SMILES:

[nH]1c2c(c3c1cccc3)c(nc1CC(C\C(=N/NC(C)C)\c12)(C)C)C

InChI:

InChI=1/C21H26N4/c1-12(2)24-25-17-11-21(4,5)10-16-19(17)20-18(13(3)22-16)14-8-6-7-9-15(14)23-20/h6-9,12,23-24H,10-11H2,1-5H3/b25-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8501 kcal/mol

Physical Properties
Molecular Weight: 334.467 g/mol	logS: -4.77902	SlogP: 4.69899	Reactive groups: 0

Topological Properties
Globularity: 0.0652492	Sterimol/B1: 3.15873	Sterimol/B2: 3.42654	Sterimol/B3: 3.63737
Sterimol/B4: 8.74531	Sterimol/L: 14.7027

Surface and Volume Properties
Accessible surface: 614.341	Positive charged surface: 395.398	Negative charged surface: 206.472	Volume: 346.375
Hydrophobic surface: 513.591	Hydrophilic surface: 100.75

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.