MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00019190

Type: Neutral
Formula: C₁₈H₁₅NO₂

SMILES:

O(C(=O)C(=C(c1ccccc1)c1ccccc1)C#N)CC

InChI:

InChI=1/C18H15NO2/c1-2-21-18(20)16(13-19)17(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4722 kcal/mol

Physical Properties
Molecular Weight: 277.323 g/mol	logS: -4.76409	SlogP: 3.39247	Reactive groups: 0

Topological Properties
Globularity: 0.121791	Sterimol/B1: 3.55274	Sterimol/B2: 3.62149	Sterimol/B3: 3.71247
Sterimol/B4: 8.37708	Sterimol/L: 14.8016

Surface and Volume Properties
Accessible surface: 536.333	Positive charged surface: 325.062	Negative charged surface: 211.271	Volume: 280.25
Hydrophobic surface: 435.161	Hydrophilic surface: 101.172

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.