MMsINC Database Search


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MMsINC code: MMs03109315

Type: Neutral
Formula: C₁₇H₁₇N₃O₂

SMILES:

o1cccc1CN(C)c1ncncc1-c1cc(OC)ccc1

InChI:

InChI=1/C17H17N3O2/c1-20(11-15-7-4-8-22-15)17-16(10-18-12-19-17)13-5-3-6-14(9-13)21-2/h3-10,12H,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.262 kcal/mol

Physical Properties
Molecular Weight: 295.342 g/mol	logS: -4.52264	SlogP: 3.648	Reactive groups: 0

Topological Properties
Globularity: 0.120338	Sterimol/B1: 2.08998	Sterimol/B2: 4.98864	Sterimol/B3: 5.87069
Sterimol/B4: 6.46573	Sterimol/L: 13.935

Surface and Volume Properties
Accessible surface: 526.47	Positive charged surface: 371.535	Negative charged surface: 151.433	Volume: 290.875
Hydrophobic surface: 449.854	Hydrophilic surface: 76.616

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.