MMsINC Database Search


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

MMsINC code: MMs00537408

Type: Neutral
Formula: C₁₉H₂₂N₂O₂

SMILES:

O(CCCC)c1ccc(cc1)\C=N\NC(=O)c1ccc(cc1)C

InChI:

InChI=1/C19H22N2O2/c1-3-4-13-23-18-11-7-16(8-12-18)14-20-21-19(22)17-9-5-15(2)6-10-17/h5-12,14H,3-4,13H2,1-2H3,(H,21,22)/b20-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.2726 kcal/mol

Physical Properties
Molecular Weight: 310.397 g/mol	logS: -5.10665	SlogP: 3.93782	Reactive groups: 0

Topological Properties
Globularity: 0.0047364	Sterimol/B1: 2.37545	Sterimol/B2: 2.51203	Sterimol/B3: 2.98814
Sterimol/B4: 6.2649	Sterimol/L: 22.3786

Surface and Volume Properties
Accessible surface: 638.532	Positive charged surface: 403.8	Negative charged surface: 234.732	Volume: 323.375
Hydrophobic surface: 533.327	Hydrophilic surface: 105.205

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.