MMsINC Database Search


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MMsINC code: MMs01821361

Type: Neutral
Formula: C₂₂H₁₈N₂O₃

SMILES:

o1c(ccc1\C=C(/C(=O)Nc1cc(OC)ccc1)\C#N)-c1ccc(cc1)C

InChI:

InChI=1/C22H18N2O3/c1-15-6-8-16(9-7-15)21-11-10-20(27-21)12-17(14-23)22(25)24-18-4-3-5-19(13-18)26-2/h3-13H,1-2H3,(H,24,25)/b17-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.2021 kcal/mol

Physical Properties
Molecular Weight: 358.397 g/mol	logS: -6.9187	SlogP: 4.8093	Reactive groups: 0

Topological Properties
Globularity: 0.0928817	Sterimol/B1: 2.13675	Sterimol/B2: 3.11214	Sterimol/B3: 4.9616
Sterimol/B4: 11.2253	Sterimol/L: 14.7355

Surface and Volume Properties
Accessible surface: 639.184	Positive charged surface: 383.608	Negative charged surface: 255.576	Volume: 351.75
Hydrophobic surface: 535.59	Hydrophilic surface: 103.594

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.