MMsINC Database Search


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MMsINC code: MMs01815345

Type: Neutral
Formula: C₁₇H₁₇N₃O₂

SMILES:

Oc1ccccc1-c1nc(NCCOC)c2c(n1)cccc2

InChI:

InChI=1/C17H17N3O2/c1-22-11-10-18-16-12-6-2-4-8-14(12)19-17(20-16)13-7-3-5-9-15(13)21/h2-9,21H,10-11H2,1H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4564 kcal/mol

Physical Properties
Molecular Weight: 295.342 g/mol	logS: -4.70849	SlogP: 3.0607	Reactive groups: 0

Topological Properties
Globularity: 0.0198978	Sterimol/B1: 2.42279	Sterimol/B2: 3.50861	Sterimol/B3: 3.95099
Sterimol/B4: 8.77293	Sterimol/L: 15.3062

Surface and Volume Properties
Accessible surface: 556.465	Positive charged surface: 375.154	Negative charged surface: 170.546	Volume: 288
Hydrophobic surface: 469.645	Hydrophilic surface: 86.82

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.