MMsINC Database Search


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MMsINC code: MMs00438530

Type: Neutral
Formula: C₂₁H₁₇N₃O₂

SMILES:

O(CC#C)c1ccc(cc1OC)\C=C(\C#N)/c1[nH]c2cc(ccc2n1)C

InChI:

InChI=1/C21H17N3O2/c1-4-9-26-19-8-6-15(12-20(19)25-3)11-16(13-22)21-23-17-7-5-14(2)10-18(17)24-21/h1,5-8,10-12H,9H2,2-3H3,(H,23,24)/b16-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.3831 kcal/mol

Physical Properties
Molecular Weight: 343.386 g/mol	logS: -5.76397	SlogP: 3.95611	Reactive groups: 0

Topological Properties
Globularity: 0.0171192	Sterimol/B1: 3.09175	Sterimol/B2: 3.30226	Sterimol/B3: 3.69154
Sterimol/B4: 6.40251	Sterimol/L: 21.5448

Surface and Volume Properties
Accessible surface: 650.426	Positive charged surface: 374.396	Negative charged surface: 276.031	Volume: 338.875
Hydrophobic surface: 517.051	Hydrophilic surface: 133.375

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.