MMsINC Database Search


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MMsINC code: MMs02403580

Type: Neutral
Formula: C₂₀H₂₄N₆

SMILES:

n1c(c2nccnc2nc1N(CC)CC)\C=C/c1ccc(N(C)C)cc1

InChI:

InChI=1/C20H24N6/c1-5-26(6-2)20-23-17(18-19(24-20)22-14-13-21-18)12-9-15-7-10-16(11-8-15)25(3)4/h7-14H,5-6H2,1-4H3/b12-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.444 kcal/mol

Physical Properties
Molecular Weight: 348.454 g/mol	logS: -4.33518	SlogP: 3.5024	Reactive groups: 0

Topological Properties
Globularity: 0.3202	Sterimol/B1: 2.51543	Sterimol/B2: 3.61945	Sterimol/B3: 6.17843
Sterimol/B4: 9.05832	Sterimol/L: 14.6737

Surface and Volume Properties
Accessible surface: 586.906	Positive charged surface: 455.256	Negative charged surface: 131.65	Volume: 356.625
Hydrophobic surface: 489.872	Hydrophilic surface: 97.034

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.