MMsINC Database Search


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MMsINC code: MMs00361882

Type: Neutral
Formula: C₂₁H₁₉N₃O₂

SMILES:

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

InChI:

InChI=1/C21H19N3O2/c1-3-7-15-10-14(12-19(20(15)25)26-4-2)11-16(13-22)21-23-17-8-5-6-9-18(17)24-21/h3,5-6,8-12,25H,1,4,7H2,2H3,(H,23,24)/b16-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.297 kcal/mol

Physical Properties
Molecular Weight: 345.402 g/mol	logS: -5.44444	SlogP: 4.45985	Reactive groups: 0

Topological Properties
Globularity: 0.279622	Sterimol/B1: 3.60138	Sterimol/B2: 4.53791	Sterimol/B3: 7.12828
Sterimol/B4: 7.72743	Sterimol/L: 15.1908

Surface and Volume Properties
Accessible surface: 620.851	Positive charged surface: 376.441	Negative charged surface: 244.411	Volume: 341.75
Hydrophobic surface: 410.079	Hydrophilic surface: 210.772

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.