MMsINC Database Search


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MMsINC code: MMs03661932

Type: Neutral
Formula: C₂₁H₁₉N₃O₂

SMILES:

O(CCCC)c1ccc(cc1)\C=C(\C#N)/c1nc(O)c2c(n1)cccc2

InChI:

InChI=1/C21H19N3O2/c1-2-3-12-26-17-10-8-15(9-11-17)13-16(14-22)20-23-19-7-5-4-6-18(19)21(25)24-20/h4-11,13H,2-3,12H2,1H3,(H,23,24,25)/b16-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0788 kcal/mol

Physical Properties
Molecular Weight: 345.402 g/mol	logS: -5.64437	SlogP: 4.57848	Reactive groups: 0

Topological Properties
Globularity: 0.0646662	Sterimol/B1: 3.59302	Sterimol/B2: 4.45545	Sterimol/B3: 4.80808
Sterimol/B4: 7.76932	Sterimol/L: 16.9747

Surface and Volume Properties
Accessible surface: 630.15	Positive charged surface: 379.152	Negative charged surface: 249.503	Volume: 340
Hydrophobic surface: 453.252	Hydrophilic surface: 176.898

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.