MMsINC Database Search


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MMsINC code: MMs00713976

Type: Neutral
Formula: C₁₇H₁₇N₃O

SMILES:

O=C(NCCCc1[nH]c2c(n1)cccc2)c1ccccc1

InChI:

InChI=1/C17H17N3O/c21-17(13-7-2-1-3-8-13)18-12-6-11-16-19-14-9-4-5-10-15(14)20-16/h1-5,7-10H,6,11-12H2,(H,18,21)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.1158 kcal/mol

Physical Properties
Molecular Weight: 279.343 g/mol	logS: -3.81367	SlogP: 2.92547	Reactive groups: 0

Topological Properties
Globularity: 0.0246097	Sterimol/B1: 2.89267	Sterimol/B2: 3.00738	Sterimol/B3: 3.58665
Sterimol/B4: 5.58287	Sterimol/L: 18.6794

Surface and Volume Properties
Accessible surface: 556.827	Positive charged surface: 340.986	Negative charged surface: 215.841	Volume: 278.625
Hydrophobic surface: 470.612	Hydrophilic surface: 86.215

Pharmacophoric Properties
Hydrogen bond donors: 3	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.