MMsINC Database Search


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

MMsINC code: MMs02819084

Type: Neutral
Formula: C₂₀H₁₉NO₂

SMILES:

O(Cc1ccccc1)c1cc(ccc1)C(O)(C)c1ncccc1

InChI:

InChI=1/C20H19NO2/c1-20(22,19-12-5-6-13-21-19)17-10-7-11-18(14-17)23-15-16-8-3-2-4-9-16/h2-14,22H,15H2,1H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.491 kcal/mol

Physical Properties
Molecular Weight: 305.377 g/mol	logS: -3.96407	SlogP: 4.4943	Reactive groups: 0

Topological Properties
Globularity: 0.106383	Sterimol/B1: 1.969	Sterimol/B2: 4.24058	Sterimol/B3: 5.79719
Sterimol/B4: 6.30865	Sterimol/L: 15.9552

Surface and Volume Properties
Accessible surface: 579.856	Positive charged surface: 352.719	Negative charged surface: 227.138	Volume: 311.625
Hydrophobic surface: 519.413	Hydrophilic surface: 60.443

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.