MMsINC Database Search


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

MMsINC code: MMs00815934

Type: Neutral
Formula: C₂₁H₁₇NO₂

SMILES:

O(\N=C(\C)/c1ccccc1)C(=O)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C21H17NO2/c1-16(17-8-4-2-5-9-17)22-24-21(23)20-14-12-19(13-15-20)18-10-6-3-7-11-18/h2-15H,1H3/b22-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.851 kcal/mol

Physical Properties
Molecular Weight: 315.372 g/mol	logS: -6.41476	SlogP: 4.9346	Reactive groups: 0

Topological Properties
Globularity: 0.00142353	Sterimol/B1: 2.10322	Sterimol/B2: 2.14972	Sterimol/B3: 2.51201
Sterimol/B4: 6.34581	Sterimol/L: 20.494

Surface and Volume Properties
Accessible surface: 589.484	Positive charged surface: 292.357	Negative charged surface: 286.772	Volume: 317.5
Hydrophobic surface: 537.074	Hydrophilic surface: 52.41

Pharmacophoric Properties
Hydrogen bond donors: 0	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.