MMsINC Database Search


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

MMsINC code: MMs02760056

Type: Neutral
Formula: C₂₁H₁₆N₂O₄

SMILES:

o1c2cc(ccc2nc1-c1ccc(\N=C\c2ccc(O)cc2O)cc1O)C

InChI:

InChI=1/C21H16N2O4/c1-12-2-7-17-20(8-12)27-21(23-17)16-6-4-14(9-19(16)26)22-11-13-3-5-15(24)10-18(13)25/h2-11,24-26H,1H3/b22-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.2166 kcal/mol

Physical Properties
Molecular Weight: 360.369 g/mol	logS: -6.01336	SlogP: 4.67062	Reactive groups: 0

Topological Properties
Globularity: 0.0112047	Sterimol/B1: 2.52104	Sterimol/B2: 2.7169	Sterimol/B3: 3.07989
Sterimol/B4: 5.79191	Sterimol/L: 21.636

Surface and Volume Properties
Accessible surface: 634.711	Positive charged surface: 388.771	Negative charged surface: 245.941	Volume: 332.75
Hydrophobic surface: 458.418	Hydrophilic surface: 176.293

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.