MMsINC Database Search


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MMsINC code: MMs01688670

Type: Neutral
Formula: C₁₅H₁₇N₃O₃

SMILES:

O(CC(=O)N1CCN(CC1)C(=O)C)c1ccccc1C#N

InChI:

InChI=1/C15H17N3O3/c1-12(19)17-6-8-18(9-7-17)15(20)11-21-14-5-3-2-4-13(14)10-16/h2-5H,6-9,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9872 kcal/mol

Physical Properties
Molecular Weight: 287.319 g/mol	logS: -2.07555	SlogP: 0.627784	Reactive groups: 0

Topological Properties
Globularity: 0.0254038	Sterimol/B1: 2.72135	Sterimol/B2: 3.33474	Sterimol/B3: 4.25964
Sterimol/B4: 5.57819	Sterimol/L: 16.7911

Surface and Volume Properties
Accessible surface: 528.877	Positive charged surface: 340.465	Negative charged surface: 188.412	Volume: 275.625
Hydrophobic surface: 377.468	Hydrophilic surface: 151.409

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.