MMsINC Database Search


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MMsINC code: MMs00824492

Type: Neutral
Formula: C₂₀H₁₇N₃O₂

SMILES:

O(CCC)c1ccccc1\C=C(/C#N)\C=1NC(=O)c2c(N=1)cccc2

InChI:

InChI=1/C20H17N3O2/c1-2-11-25-18-10-6-3-7-14(18)12-15(13-21)19-22-17-9-5-4-8-16(17)20(24)23-19/h3-10,12H,2,11H2,1H3,(H,22,23,24)/b15-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3426 kcal/mol

Physical Properties
Molecular Weight: 331.375 g/mol	logS: -5.43149	SlogP: 3.85598	Reactive groups: 0

Topological Properties
Globularity: 0.0347825	Sterimol/B1: 2.53459	Sterimol/B2: 2.65509	Sterimol/B3: 3.51997
Sterimol/B4: 9.55575	Sterimol/L: 15.4878

Surface and Volume Properties
Accessible surface: 601.938	Positive charged surface: 358.002	Negative charged surface: 243.936	Volume: 321.25
Hydrophobic surface: 448.968	Hydrophilic surface: 152.97

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.