MMsINC Database Search


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

MMsINC code: MMs02215619

Type: Neutral
Formula: C₁₇H₁₄N₂O

SMILES:

O(C)c1ccc(cc1)C(C(C#N)c1ccccc1)C#N

InChI:

InChI=1/C17H14N2O/c1-20-15-9-7-14(8-10-15)17(12-19)16(11-18)13-5-3-2-4-6-13/h2-10,16-17H,1H3/t16-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5746 kcal/mol

Physical Properties
Molecular Weight: 262.312 g/mol	logS: -3.80352	SlogP: 3.60977	Reactive groups: 0

Topological Properties
Globularity: 0.209256	Sterimol/B1: 3.40412	Sterimol/B2: 4.51487	Sterimol/B3: 4.62873
Sterimol/B4: 7.12487	Sterimol/L: 13.2268

Surface and Volume Properties
Accessible surface: 495.764	Positive charged surface: 284.751	Negative charged surface: 211.013	Volume: 268.125
Hydrophobic surface: 360.905	Hydrophilic surface: 134.859

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.