MMsINC Database Search


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MMsINC code: MMs00137394

Type: Neutral
Formula: C₁₈H₁₉N₃O₂

SMILES:

o1nc(nc1CC)-c1ccc(nc1OCC)-c1ccc(cc1)C

InChI:

InChI=1/C18H19N3O2/c1-4-16-20-17(21-23-16)14-10-11-15(19-18(14)22-5-2)13-8-6-12(3)7-9-13/h6-11H,4-5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1289 kcal/mol

Physical Properties
Molecular Weight: 309.369 g/mol	logS: -5.84578	SlogP: 4.06809	Reactive groups: 0

Topological Properties
Globularity: 0.0169799	Sterimol/B1: 2.04537	Sterimol/B2: 2.73273	Sterimol/B3: 3.44968
Sterimol/B4: 8.40126	Sterimol/L: 18.2913

Surface and Volume Properties
Accessible surface: 591.918	Positive charged surface: 378.512	Negative charged surface: 208.154	Volume: 305.75
Hydrophobic surface: 485.916	Hydrophilic surface: 106.002

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.