MMsINC Database Search


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MMsINC code: MMs01806724

Type: Neutral
Formula: C₁₅H₁₉N₃O₃

SMILES:

o1nc(nc1CCC(=O)NCCCOC)-c1ccccc1

InChI:

InChI=1/C15H19N3O3/c1-20-11-5-10-16-13(19)8-9-14-17-15(18-21-14)12-6-3-2-4-7-12/h2-4,6-7H,5,8-11H2,1H3,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.4733 kcal/mol

Physical Properties
Molecular Weight: 289.335 g/mol	logS: -3.61766	SlogP: 1.82187	Reactive groups: 0

Topological Properties
Globularity: 0.0248275	Sterimol/B1: 2.58587	Sterimol/B2: 3.30898	Sterimol/B3: 3.82064
Sterimol/B4: 4.9564	Sterimol/L: 20.9485

Surface and Volume Properties
Accessible surface: 584.216	Positive charged surface: 411.685	Negative charged surface: 172.531	Volume: 281.875
Hydrophobic surface: 478.111	Hydrophilic surface: 106.105

Pharmacophoric Properties
Hydrogen bond donors: 1	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.