MMsINC Database Search


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

MMsINC code: MMs01581034

Type: Neutral
Formula: C₁₇H₂₀N₂O₃

SMILES:

O(CCCC)c1ccc(cc1)C(=O)Nc1ccc(OC)nc1

InChI:

InChI=1/C17H20N2O3/c1-3-4-11-22-15-8-5-13(6-9-15)17(20)19-14-7-10-16(21-2)18-12-14/h5-10,12H,3-4,11H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2152 kcal/mol

Physical Properties
Molecular Weight: 300.358 g/mol	logS: -3.55295	SlogP: 3.5214	Reactive groups: 0

Topological Properties
Globularity: 0.0107484	Sterimol/B1: 2.6781	Sterimol/B2: 2.7491	Sterimol/B3: 2.90992
Sterimol/B4: 5.73638	Sterimol/L: 21.2531

Surface and Volume Properties
Accessible surface: 596.573	Positive charged surface: 428.016	Negative charged surface: 168.556	Volume: 297.75
Hydrophobic surface: 503.859	Hydrophilic surface: 92.714

Pharmacophoric Properties
Hydrogen bond donors: 1	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.