MMsINC Database Search


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MMsINC code: MMs03841932

Type: Neutral
Formula: C₂₀H₁₇N₃O₂

SMILES:

O(C)c1cc(cc(CC=C)c1O)\C=C(\C#N)/c1[nH]c2c(n1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.189 kcal/mol

Physical Properties
Molecular Weight: 331.375 g/mol	logS: -5.11723	SlogP: 4.06975	Reactive groups: 0

Topological Properties
Globularity: 0.297428	Sterimol/B1: 2.72041	Sterimol/B2: 4.49487	Sterimol/B3: 6.67284
Sterimol/B4: 7.65016	Sterimol/L: 14.0846

Surface and Volume Properties
Accessible surface: 578.342	Positive charged surface: 355.64	Negative charged surface: 222.702	Volume: 324
Hydrophobic surface: 389.379	Hydrophilic surface: 188.963

Pharmacophoric Properties
Hydrogen bond donors: 3	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.