MMsINC Database Search


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MMsINC code: MMs03670191

Type: Neutral
Formula: C₂₁H₁₇N₃O₂

SMILES:

O1c2c(C=C(\C=C(\C#N)/c3[nH]c4c(n3)cccc4)C1C)cccc2OC

InChI:

InChI=1/C21H17N3O2/c1-13-15(10-14-6-5-9-19(25-2)20(14)26-13)11-16(12-22)21-23-17-7-3-4-8-18(17)24-21/h3-11,13H,1-2H3,(H,23,24)/b16-11-/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.893 kcal/mol

Physical Properties
Molecular Weight: 343.386 g/mol	logS: -5.36286	SlogP: 4.34298	Reactive groups: 0

Topological Properties
Globularity: 0.136452	Sterimol/B1: 2.85997	Sterimol/B2: 3.14749	Sterimol/B3: 5.17838
Sterimol/B4: 9.08488	Sterimol/L: 14.1042

Surface and Volume Properties
Accessible surface: 583.289	Positive charged surface: 364.376	Negative charged surface: 218.913	Volume: 328.75
Hydrophobic surface: 450.034	Hydrophilic surface: 133.255

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.