MMsINC Database Search


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MMsINC code: MMs01859146

Type: Neutral
Formula: C₁₆H₁₇N₃O₃

SMILES:

o1cccc1C1CC(=O)c2c(nc(nc2)N2CCOCC2)C1

InChI:

InChI=1/C16H17N3O3/c20-14-9-11(15-2-1-5-22-15)8-13-12(14)10-17-16(18-13)19-3-6-21-7-4-19/h1-2,5,10-11H,3-4,6-9H2/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5439 kcal/mol

Physical Properties
Molecular Weight: 299.33 g/mol	logS: -3.08749	SlogP: 1.81887	Reactive groups: 0

Topological Properties
Globularity: 0.0477697	Sterimol/B1: 2.83755	Sterimol/B2: 3.07413	Sterimol/B3: 3.74602
Sterimol/B4: 6.84496	Sterimol/L: 16.259

Surface and Volume Properties
Accessible surface: 530.365	Positive charged surface: 385.569	Negative charged surface: 144.796	Volume: 277.875
Hydrophobic surface: 442.375	Hydrophilic surface: 87.99

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.