MMsINC Database Search


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

MMsINC code: MMs00585728

Type: Neutral
Formula: C₁₇H₁₈N₂O₃

SMILES:

O=C(N(Cc1ccccc1)C(C)C)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C17H18N2O3/c1-13(2)18(12-14-6-4-3-5-7-14)17(20)15-8-10-16(11-9-15)19(21)22/h3-11,13H,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=259.211 kcal/mol

Physical Properties
Molecular Weight: 298.342 g/mol	logS: -4.63757	SlogP: 3.912	Reactive groups: 0

Topological Properties
Globularity: 0.233089	Sterimol/B1: 2.18179	Sterimol/B2: 4.21598	Sterimol/B3: 4.39815
Sterimol/B4: 7.64404	Sterimol/L: 13.0562

Surface and Volume Properties
Accessible surface: 502.952	Positive charged surface: 256.808	Negative charged surface: 246.144	Volume: 283.125
Hydrophobic surface: 353.438	Hydrophilic surface: 149.514

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.