MMsINC Database Search


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

MMsINC code: MMs00613246

Type: Neutral
Formula: C₁₉H₁₇NO₂

SMILES:

O(C)c1ccc(NC(=O)c2c3c(cccc3)c(cc2)C)cc1

InChI:

InChI=1/C19H17NO2/c1-13-7-12-18(17-6-4-3-5-16(13)17)19(21)20-14-8-10-15(22-2)11-9-14/h3-12H,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.641 kcal/mol

Physical Properties
Molecular Weight: 291.35 g/mol	logS: -5.75705	SlogP: 4.40912	Reactive groups: 0

Topological Properties
Globularity: 0.0168846	Sterimol/B1: 2.59843	Sterimol/B2: 3.09452	Sterimol/B3: 3.15034
Sterimol/B4: 6.80171	Sterimol/L: 17.0578

Surface and Volume Properties
Accessible surface: 540.907	Positive charged surface: 325.357	Negative charged surface: 205.839	Volume: 289.75
Hydrophobic surface: 501.939	Hydrophilic surface: 38.968

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.