MMsINC Database Search


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

MMsINC code: MMs00115347

Type: Neutral
Formula: C₂₁H₁₉NO₂

SMILES:

Oc1ccc(cc1\C=N\c1cc(ccc1O)C)Cc1ccccc1

InChI:

InChI=1/C21H19NO2/c1-15-7-9-21(24)19(11-15)22-14-18-13-17(8-10-20(18)23)12-16-5-3-2-4-6-16/h2-11,13-14,23-24H,12H2,1H3/b22-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.442 kcal/mol

Physical Properties
Molecular Weight: 317.388 g/mol	logS: -5.17602	SlogP: 4.74759	Reactive groups: 0

Topological Properties
Globularity: 0.0921167	Sterimol/B1: 2.50415	Sterimol/B2: 2.70564	Sterimol/B3: 5.32936
Sterimol/B4: 7.50422	Sterimol/L: 16.7166

Surface and Volume Properties
Accessible surface: 598.687	Positive charged surface: 371.674	Negative charged surface: 227.013	Volume: 322
Hydrophobic surface: 508.192	Hydrophilic surface: 90.495

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.