MMsINC Database Search


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

MMsINC code: MMs01379173

Type: Neutral
Formula: C₂₁H₁₉NO₂

SMILES:

OCc1ccc(cc1)C(=O)NC(c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H19NO2/c23-15-16-11-13-19(14-12-16)21(24)22-20(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-14,20,23H,15H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5905 kcal/mol

Physical Properties
Molecular Weight: 317.388 g/mol	logS: -4.83783	SlogP: 4.0602	Reactive groups: 0

Topological Properties
Globularity: 0.123519	Sterimol/B1: 2.32951	Sterimol/B2: 4.05628	Sterimol/B3: 4.11548
Sterimol/B4: 9.21155	Sterimol/L: 15.4441

Surface and Volume Properties
Accessible surface: 598.373	Positive charged surface: 331.811	Negative charged surface: 266.562	Volume: 322.625
Hydrophobic surface: 502.296	Hydrophilic surface: 96.077

Pharmacophoric Properties
Hydrogen bond donors: 2	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.