MMsINC Database Search


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MMsINC code: MMs00523180

Type: Neutral
Formula: C₁₇H₁₇N₃O₂

SMILES:

O(CC)c1ccccc1C(=O)NCc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C17H17N3O2/c1-2-22-15-10-6-3-7-12(15)17(21)18-11-16-19-13-8-4-5-9-14(13)20-16/h3-10H,2,11H2,1H3,(H,18,21)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6719 kcal/mol

Physical Properties
Molecular Weight: 295.342 g/mol	logS: -3.92802	SlogP: 3.158	Reactive groups: 0

Topological Properties
Globularity: 0.0409229	Sterimol/B1: 2.0234	Sterimol/B2: 3.91471	Sterimol/B3: 3.94984
Sterimol/B4: 7.82126	Sterimol/L: 17.6028

Surface and Volume Properties
Accessible surface: 565.612	Positive charged surface: 357.718	Negative charged surface: 207.894	Volume: 287.75
Hydrophobic surface: 452.445	Hydrophilic surface: 113.167

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.