MMsINC Database Search


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

MMsINC code: MMs02709323

Type: Neutral
Formula: C₁₇H₁₈N₂O₃

SMILES:

O=C(NCc1ccc(cc1)C)C(C)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C17H18N2O3/c1-12-3-5-14(6-4-12)11-18-17(20)13(2)15-7-9-16(10-8-15)19(21)22/h3-10,13H,11H2,1-2H3,(H,18,20)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6274 kcal/mol

Physical Properties
Molecular Weight: 298.342 g/mol	logS: -4.8263	SlogP: 3.58952	Reactive groups: 0

Topological Properties
Globularity: 0.0566685	Sterimol/B1: 3.54106	Sterimol/B2: 3.74359	Sterimol/B3: 3.84452
Sterimol/B4: 3.90136	Sterimol/L: 18.8078

Surface and Volume Properties
Accessible surface: 570.143	Positive charged surface: 303.962	Negative charged surface: 266.181	Volume: 290.125
Hydrophobic surface: 429.396	Hydrophilic surface: 140.747

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