MMsINC Database Search


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MMsINC code: MMs00850315

Type: Neutral
Formula: C₁₇H₁₉N₃O

SMILES:

O(C)c1ccccc1CNc1cc2ncn(c2cc1)CC

InChI:

InChI=1/C17H19N3O/c1-3-20-12-19-15-10-14(8-9-16(15)20)18-11-13-6-4-5-7-17(13)21-2/h4-10,12,18H,3,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.1169 kcal/mol

Physical Properties
Molecular Weight: 281.359 g/mol	logS: -3.64054	SlogP: 4.2097	Reactive groups: 0

Topological Properties
Globularity: 0.0726902	Sterimol/B1: 2.27023	Sterimol/B2: 4.1958	Sterimol/B3: 5.31648
Sterimol/B4: 5.36521	Sterimol/L: 16.6164

Surface and Volume Properties
Accessible surface: 550.384	Positive charged surface: 388.784	Negative charged surface: 161.6	Volume: 287.625
Hydrophobic surface: 480.187	Hydrophilic surface: 70.197

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.