MMsINC Database Search


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MMsINC code: MMs01333289

Type: Neutral
Formula: C₁₈H₁₆N₂O₂

SMILES:

O(Cc1ccccc1C)c1ccc(cc1)\C=C(\C(=O)N)/C#N

InChI:

InChI=1/C18H16N2O2/c1-13-4-2-3-5-15(13)12-22-17-8-6-14(7-9-17)10-16(11-19)18(20)21/h2-10H,12H2,1H3,(H2,20,21)/b16-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6908 kcal/mol

Physical Properties
Molecular Weight: 292.338 g/mol	logS: -4.82198	SlogP: 3.2327	Reactive groups: 1

Topological Properties
Globularity: 0.0118378	Sterimol/B1: 2.07525	Sterimol/B2: 2.27647	Sterimol/B3: 3.48815
Sterimol/B4: 7.05848	Sterimol/L: 18.0977

Surface and Volume Properties
Accessible surface: 547.655	Positive charged surface: 301.872	Negative charged surface: 245.784	Volume: 290.625
Hydrophobic surface: 385.626	Hydrophilic surface: 162.029

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.