MMsINC Database Search


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

MMsINC code: MMs02228893

Type: Neutral
Formula: C₁₈H₁₉NO₂

SMILES:

OCC(NC(=O)\C=C\c1ccccc1)Cc1ccccc1

InChI:

InChI=1/C18H19NO2/c20-14-17(13-16-9-5-2-6-10-16)19-18(21)12-11-15-7-3-1-4-8-15/h1-12,17,20H,13-14H2,(H,19,21)/b12-11+/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3141 kcal/mol

Physical Properties
Molecular Weight: 281.355 g/mol	logS: -3.66366	SlogP: 2.41957	Reactive groups: 0

Topological Properties
Globularity: 0.0998121	Sterimol/B1: 2.53938	Sterimol/B2: 3.4026	Sterimol/B3: 4.12692
Sterimol/B4: 8.90716	Sterimol/L: 14.8998

Surface and Volume Properties
Accessible surface: 564.409	Positive charged surface: 328.496	Negative charged surface: 235.912	Volume: 291.375
Hydrophobic surface: 484.793	Hydrophilic surface: 79.616

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.