MMsINC Database Search


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MMsINC code: MMs03689195

Type: Neutral
Formula: C₁₉H₂₄N₆

SMILES:

[nH]1nc2nc(nc(c2c1N)-c1ccc(cc1)C(C)C)N1CCCCC1

InChI:

InChI=1/C19H24N6/c1-12(2)13-6-8-14(9-7-13)16-15-17(20)23-24-18(15)22-19(21-16)25-10-4-3-5-11-25/h6-9,12H,3-5,10-11H2,1-2H3,(H3,20,21,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.694 kcal/mol

Physical Properties
Molecular Weight: 336.443 g/mol	logS: -6.54994	SlogP: 3.7158	Reactive groups: 0

Topological Properties
Globularity: 0.0465204	Sterimol/B1: 2.88661	Sterimol/B2: 3.85438	Sterimol/B3: 4.20371
Sterimol/B4: 7.02848	Sterimol/L: 17.0244

Surface and Volume Properties
Accessible surface: 597.395	Positive charged surface: 438.094	Negative charged surface: 153.291	Volume: 334.75
Hydrophobic surface: 412.511	Hydrophilic surface: 184.884

Pharmacophoric Properties
Hydrogen bond donors: 3	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.