MMsINC Database Search


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MMsINC code: MMs03443956

Type: Neutral
Formula: C₂₁H₁₉N₃O₃

SMILES:

O(C(=O)C)c1ccc(cc1OCC)\C=C(\C#N)/c1[nH]c2cc(ccc2n1)C

InChI:

InChI=1/C21H19N3O3/c1-4-26-20-11-15(6-8-19(20)27-14(3)25)10-16(12-22)21-23-17-7-5-13(2)9-18(17)24-21/h5-11H,4H2,1-3H3,(H,23,24)/b16-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.043 kcal/mol

Physical Properties
Molecular Weight: 361.401 g/mol	logS: -5.47567	SlogP: 4.2595	Reactive groups: 0

Topological Properties
Globularity: 0.115423	Sterimol/B1: 2.20371	Sterimol/B2: 6.23124	Sterimol/B3: 6.37712
Sterimol/B4: 6.51201	Sterimol/L: 16.1396

Surface and Volume Properties
Accessible surface: 642.134	Positive charged surface: 390.499	Negative charged surface: 251.635	Volume: 347.75
Hydrophobic surface: 480.393	Hydrophilic surface: 161.741

Pharmacophoric Properties
Hydrogen bond donors: 2	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.