MMsINC Database Search


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MMsINC code: MMs00269335

Type: Neutral
Formula: C₁₇H₁₉N₃O₂

SMILES:

O(C)c1ccccc1Nc1nc2CC(CC(=O)c2cn1)(C)C

InChI:

InChI=1/C17H19N3O2/c1-17(2)8-13-11(14(21)9-17)10-18-16(20-13)19-12-6-4-5-7-15(12)22-3/h4-7,10H,8-9H2,1-3H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.6129 kcal/mol

Physical Properties
Molecular Weight: 297.358 g/mol	logS: -4.31601	SlogP: 3.38387	Reactive groups: 0

Topological Properties
Globularity: 0.0472339	Sterimol/B1: 3.55399	Sterimol/B2: 3.5971	Sterimol/B3: 3.69906
Sterimol/B4: 6.09874	Sterimol/L: 15.5622

Surface and Volume Properties
Accessible surface: 540.152	Positive charged surface: 382.27	Negative charged surface: 157.882	Volume: 289.25
Hydrophobic surface: 418.874	Hydrophilic surface: 121.278

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.