MMsINC Database Search


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MMsINC code: MMs03350574

Type: Neutral
Formula: C₂₁H₁₅N₃O₃

SMILES:

O1CC(=Cc2c1cccc2)\C=C(\C#N)/c1nc(O)c2cc(OC)ccc2n1

InChI:

InChI=1/C21H15N3O3/c1-26-16-6-7-18-17(10-16)21(25)24-20(23-18)15(11-22)9-13-8-14-4-2-3-5-19(14)27-12-13/h2-10H,12H2,1H3,(H,23,24,25)/b15-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.1446 kcal/mol

Physical Properties
Molecular Weight: 357.369 g/mol	logS: -5.3148	SlogP: 3.72698	Reactive groups: 0

Topological Properties
Globularity: 0.0251559	Sterimol/B1: 3.11811	Sterimol/B2: 3.32102	Sterimol/B3: 3.60092
Sterimol/B4: 5.81855	Sterimol/L: 20.6318

Surface and Volume Properties
Accessible surface: 624.583	Positive charged surface: 388.12	Negative charged surface: 230.485	Volume: 332.25
Hydrophobic surface: 444.076	Hydrophilic surface: 180.507

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.