MMsINC Database Search


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MMsINC code: MMs03427374

Type: Neutral
Formula: C₁₆H₂₂N₄O₂

SMILES:

O(C)c1cc(cc(OC)c1CCC)Cc1cnc(nc1N)N

InChI:

InChI=1/C16H22N4O2/c1-4-5-12-13(21-2)7-10(8-14(12)22-3)6-11-9-19-16(18)20-15(11)17/h7-9H,4-6H2,1-3H3,(H4,17,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.5548 kcal/mol

Physical Properties
Molecular Weight: 302.378 g/mol	logS: -3.7371	SlogP: 2.20144	Reactive groups: 0

Topological Properties
Globularity: 0.101382	Sterimol/B1: 3.21755	Sterimol/B2: 4.58638	Sterimol/B3: 5.74622
Sterimol/B4: 6.09266	Sterimol/L: 15.9292

Surface and Volume Properties
Accessible surface: 566.677	Positive charged surface: 464.269	Negative charged surface: 102.408	Volume: 302.5
Hydrophobic surface: 378.399	Hydrophilic surface: 188.278

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.