MMsINC Database Search


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MMsINC code: MMs00141738

Type: Neutral
Formula: C₁₇H₁₉N₃O

SMILES:

O(CC)c1ccccc1CNc1nc2c(n1C)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.1265 kcal/mol

Physical Properties
Molecular Weight: 281.359 g/mol	logS: -4.24228	SlogP: 4.2097	Reactive groups: 0

Topological Properties
Globularity: 0.125492	Sterimol/B1: 2.31052	Sterimol/B2: 3.99462	Sterimol/B3: 4.76377
Sterimol/B4: 8.71395	Sterimol/L: 15.6695

Surface and Volume Properties
Accessible surface: 562.087	Positive charged surface: 378.866	Negative charged surface: 183.221	Volume: 289.125
Hydrophobic surface: 497.87	Hydrophilic surface: 64.217

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.