MMsINC Database Search


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MMsINC code: MMs02814235

Type: Neutral
Formula: C₁₆H₂₂N₄O₂

SMILES:

O(CCCC)c1ccc(cc1OC)Cc1cnc(nc1N)N

InChI:

InChI=1/C16H22N4O2/c1-3-4-7-22-13-6-5-11(9-14(13)21-2)8-12-10-19-16(18)20-15(12)17/h5-6,9-10H,3-4,7-8H2,1-2H3,(H4,17,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.0057 kcal/mol

Physical Properties
Molecular Weight: 302.378 g/mol	logS: -3.59039	SlogP: 2.41927	Reactive groups: 0

Topological Properties
Globularity: 0.0851544	Sterimol/B1: 3.34551	Sterimol/B2: 3.79648	Sterimol/B3: 4.96251
Sterimol/B4: 6.83932	Sterimol/L: 17.1374

Surface and Volume Properties
Accessible surface: 578.143	Positive charged surface: 451.531	Negative charged surface: 126.612	Volume: 299.875
Hydrophobic surface: 383.363	Hydrophilic surface: 194.78

Pharmacophoric Properties
Hydrogen bond donors: 2	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.