MMsINC Database Search


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

MMsINC code: MMs03439665

Type: Neutral
Formula: C₁₇H₁₈N₂O₃

SMILES:

Oc1ccc([N+](=O)[O-])cc1\C=N\c1ccccc1C(CC)C

InChI:

InChI=1/C17H18N2O3/c1-3-12(2)15-6-4-5-7-16(15)18-11-13-10-14(19(21)22)8-9-17(13)20/h4-12,20H,3H2,1-2H3/b18-11+/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.1572 kcal/mol

Physical Properties
Molecular Weight: 298.342 g/mol	logS: -5.44403	SlogP: 4.5645	Reactive groups: 0

Topological Properties
Globularity: 0.091175	Sterimol/B1: 2.0191	Sterimol/B2: 3.34864	Sterimol/B3: 4.15947
Sterimol/B4: 8.88972	Sterimol/L: 14.7204

Surface and Volume Properties
Accessible surface: 539.977	Positive charged surface: 301.068	Negative charged surface: 238.908	Volume: 290.125
Hydrophobic surface: 380.656	Hydrophilic surface: 159.321

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

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.