MMsINC Database Search


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

MMsINC code: MMs02683991

Type: Neutral
Formula: C₁₆H₁₈N₂O₂

SMILES:

Oc1cc(ccc1)\C=C(\C(=O)NC1CCCCC1)/C#N

InChI:

InChI=1/C16H18N2O2/c17-11-13(9-12-5-4-8-15(19)10-12)16(20)18-14-6-2-1-3-7-14/h4-5,8-10,14,19H,1-3,6-7H2,(H,18,20)/b13-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.3267 kcal/mol

Physical Properties
Molecular Weight: 270.332 g/mol	logS: -3.53298	SlogP: 2.74808	Reactive groups: 0

Topological Properties
Globularity: 0.0540862	Sterimol/B1: 2.96693	Sterimol/B2: 3.45623	Sterimol/B3: 4.13819
Sterimol/B4: 5.30385	Sterimol/L: 16.6512

Surface and Volume Properties
Accessible surface: 521.997	Positive charged surface: 333.518	Negative charged surface: 188.479	Volume: 268.625
Hydrophobic surface: 383.137	Hydrophilic surface: 138.86

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.