MMsINC Database Search


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MMsINC code: MMs03875667

Type: Neutral
Formula: C₁₇H₁₉N₃O

SMILES:

O(C)c1ccc(Nc2nc3c(n2C(C)C)cccc3)cc1

InChI:

InChI=1/C17H19N3O/c1-12(2)20-16-7-5-4-6-15(16)19-17(20)18-13-8-10-14(21-3)11-9-13/h4-12H,1-3H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0393 kcal/mol

Physical Properties
Molecular Weight: 281.359 g/mol	logS: -4.62545	SlogP: 4.4649	Reactive groups: 0

Topological Properties
Globularity: 0.0551967	Sterimol/B1: 2.33268	Sterimol/B2: 2.69385	Sterimol/B3: 4.8785
Sterimol/B4: 8.43055	Sterimol/L: 15.3047

Surface and Volume Properties
Accessible surface: 537.715	Positive charged surface: 347.52	Negative charged surface: 190.195	Volume: 286.625
Hydrophobic surface: 466.788	Hydrophilic surface: 70.927

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.