MMsINC Database Search


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MMsINC code: MMs02108610

Type: Neutral
Formula: C₁₉H₁₉N₃O₃

SMILES:

O1CCN(CC1)c1nc(-c2ccccc2)c(cc1C#N)C(OCC)=O

InChI:

InChI=1/C19H19N3O3/c1-2-25-19(23)16-12-15(13-20)18(22-8-10-24-11-9-22)21-17(16)14-6-4-3-5-7-14/h3-7,12H,2,8-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.116 kcal/mol

Physical Properties
Molecular Weight: 337.379 g/mol	logS: -4.11194	SlogP: 2.63358	Reactive groups: 0

Topological Properties
Globularity: 0.0851037	Sterimol/B1: 3.3286	Sterimol/B2: 3.44307	Sterimol/B3: 3.80488
Sterimol/B4: 9.61988	Sterimol/L: 15.4017

Surface and Volume Properties
Accessible surface: 605.54	Positive charged surface: 421.508	Negative charged surface: 182.378	Volume: 323.75
Hydrophobic surface: 471.842	Hydrophilic surface: 133.698

Pharmacophoric Properties
Hydrogen bond donors: 0	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.