MMsINC Database Search


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MMsINC code: MMs01686559

Type: Neutral
Formula: C₂₁H₁₉N₃O₂

SMILES:

O(CC(=O)NC1(CCCC1)C#N)c1ccc(cc1)-c1ccc(cc1)C#N

InChI:

InChI=1/C21H19N3O2/c22-13-16-3-5-17(6-4-16)18-7-9-19(10-8-18)26-14-20(25)24-21(15-23)11-1-2-12-21/h3-10H,1-2,11-12,14H2,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.977 kcal/mol

Physical Properties
Molecular Weight: 345.402 g/mol	logS: -5.71843	SlogP: 3.55667	Reactive groups: 0

Topological Properties
Globularity: 0.0254857	Sterimol/B1: 2.50573	Sterimol/B2: 3.85084	Sterimol/B3: 4.44501
Sterimol/B4: 6.00737	Sterimol/L: 21.6603

Surface and Volume Properties
Accessible surface: 632.948	Positive charged surface: 340.347	Negative charged surface: 281.53	Volume: 339.5
Hydrophobic surface: 454.382	Hydrophilic surface: 178.566

Pharmacophoric Properties
Hydrogen bond donors: 1	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.