MMsINC Database Search


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MMsINC code: MMs00435980

Type: Neutral
Formula: C₁₇H₁₉N₃O

SMILES:

O(CCCn1nnc2c1cccc2)c1ccc(cc1C)C

InChI:

InChI=1/C17H19N3O/c1-13-8-9-17(14(2)12-13)21-11-5-10-20-16-7-4-3-6-15(16)18-19-20/h3-4,6-9,12H,5,10-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.918 kcal/mol

Physical Properties
Molecular Weight: 281.359 g/mol	logS: -3.73155	SlogP: 3.78364	Reactive groups: 0

Topological Properties
Globularity: 0.0615979	Sterimol/B1: 3.19267	Sterimol/B2: 3.87887	Sterimol/B3: 4.85425
Sterimol/B4: 5.52433	Sterimol/L: 17.7422

Surface and Volume Properties
Accessible surface: 561.521	Positive charged surface: 332.215	Negative charged surface: 229.305	Volume: 289.25
Hydrophobic surface: 501.211	Hydrophilic surface: 60.31

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.