MMsINC Database Search


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MMsINC code: MMs01740370

Type: Neutral
Formula: C₁₈H₁₉N₃O₂

SMILES:

o1nc(nc1C(C)C)-c1ccc(nc1OCC)-c1ccccc1

InChI:

InChI=1/C18H19N3O2/c1-4-22-18-14(16-20-17(12(2)3)23-21-16)10-11-15(19-18)13-8-6-5-7-9-13/h5-12H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5197 kcal/mol

Physical Properties
Molecular Weight: 309.369 g/mol	logS: -5.57363	SlogP: 4.3207	Reactive groups: 0

Topological Properties
Globularity: 0.0279878	Sterimol/B1: 2.30927	Sterimol/B2: 3.62336	Sterimol/B3: 3.62493
Sterimol/B4: 9.05166	Sterimol/L: 17.6752

Surface and Volume Properties
Accessible surface: 593.343	Positive charged surface: 366.748	Negative charged surface: 221.06	Volume: 308.25
Hydrophobic surface: 470.794	Hydrophilic surface: 122.549

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.