MMsINC Database Search


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

MMsINC code: MMs00123329

Type: Neutral
Formula: C₁₈H₁₈N₂O₂

SMILES:

O(C)c1ccc(cc1)C=1[N+]([O-])=C(C(N=1)(C)C)c1ccccc1

InChI:

InChI=1/C18H18N2O2/c1-18(2)16(13-7-5-4-6-8-13)20(21)17(19-18)14-9-11-15(22-3)12-10-14/h4-12H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.758 kcal/mol

Physical Properties
Molecular Weight: 294.354 g/mol	logS: -5.22147	SlogP: 3.2336	Reactive groups: 0

Topological Properties
Globularity: 0.0342779	Sterimol/B1: 2.38303	Sterimol/B2: 2.57139	Sterimol/B3: 4.86653
Sterimol/B4: 7.67576	Sterimol/L: 16.8247

Surface and Volume Properties
Accessible surface: 534.942	Positive charged surface: 321.583	Negative charged surface: 213.359	Volume: 292.5
Hydrophobic surface: 457.773	Hydrophilic surface: 77.169

Pharmacophoric Properties
Hydrogen bond donors: 0	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.