MMsINC Database Search


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

MMsINC code: MMs00063845

Type: Neutral
Formula: C₂₁H₁₉NO₂

SMILES:

O(Cc1ccccc1)c1ccc(NC(=O)c2ccccc2C)cc1

InChI:

InChI=1/C21H19NO2/c1-16-7-5-6-10-20(16)21(23)22-18-11-13-19(14-12-18)24-15-17-8-3-2-4-9-17/h2-14H,15H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.275 kcal/mol

Physical Properties
Molecular Weight: 317.388 g/mol	logS: -5.64707	SlogP: 5.09272	Reactive groups: 0

Topological Properties
Globularity: 0.0247509	Sterimol/B1: 2.10795	Sterimol/B2: 3.22576	Sterimol/B3: 3.43955
Sterimol/B4: 6.56361	Sterimol/L: 20.4363

Surface and Volume Properties
Accessible surface: 604.094	Positive charged surface: 346.549	Negative charged surface: 257.545	Volume: 322.625
Hydrophobic surface: 568.936	Hydrophilic surface: 35.158

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.