MMsINC Database Search


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

MMsINC code: MMs02178288

Type: Neutral
Formula: C₂₂H₁₈N₂O₃

SMILES:

OC1c2cc(\C=C\c3ccccc3)c([N+](=O)[O-])cc2NC1c1ccccc1

InChI:

InChI=1/C22H18N2O3/c25-22-18-13-17(12-11-15-7-3-1-4-8-15)20(24(26)27)14-19(18)23-21(22)16-9-5-2-6-10-16/h1-14,21-23,25H/b12-11+/t21-,22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.557 kcal/mol

Physical Properties
Molecular Weight: 358.397 g/mol	logS: -6.22006	SlogP: 5.1564	Reactive groups: 0

Topological Properties
Globularity: 0.0559363	Sterimol/B1: 3.4579	Sterimol/B2: 3.93057	Sterimol/B3: 4.31698
Sterimol/B4: 7.31343	Sterimol/L: 18.6381

Surface and Volume Properties
Accessible surface: 616.721	Positive charged surface: 320.994	Negative charged surface: 295.727	Volume: 339.75
Hydrophobic surface: 489.273	Hydrophilic surface: 127.448

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.