MMsINC Database Search


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

MMsINC code: MMs00604341

Type: Neutral
Formula: C₂₁H₁₉NO₃

SMILES:

o1cccc1CNC(=O)\C(=C\c1ccc(OC)cc1)\c1ccccc1

InChI:

InChI=1/C21H19NO3/c1-24-18-11-9-16(10-12-18)14-20(17-6-3-2-4-7-17)21(23)22-15-19-8-5-13-25-19/h2-14H,15H2,1H3,(H,22,23)/b20-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8796 kcal/mol

Physical Properties
Molecular Weight: 333.387 g/mol	logS: -5.38417	SlogP: 4.4116	Reactive groups: 0

Topological Properties
Globularity: 0.0589807	Sterimol/B1: 3.50525	Sterimol/B2: 3.75961	Sterimol/B3: 4.96232
Sterimol/B4: 5.45865	Sterimol/L: 18.1283

Surface and Volume Properties
Accessible surface: 604.152	Positive charged surface: 374.016	Negative charged surface: 230.136	Volume: 330.375
Hydrophobic surface: 536.436	Hydrophilic surface: 67.716

Pharmacophoric Properties
Hydrogen bond donors: 1	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.