MMsINC Database Search


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

MMsINC code: MMs00530069

Type: Neutral
Formula: C₂₀H₁₉NO₃

SMILES:

O(CCNC(=O)c1c2c(ccc1)cccc2)c1cc(OC)ccc1

InChI:

InChI=1/C20H19NO3/c1-23-16-8-5-9-17(14-16)24-13-12-21-20(22)19-11-4-7-15-6-2-3-10-18(15)19/h2-11,14H,12-13H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.0074 kcal/mol

Physical Properties
Molecular Weight: 321.376 g/mol	logS: -5.30399	SlogP: 3.6572	Reactive groups: 0

Topological Properties
Globularity: 0.0317705	Sterimol/B1: 2.23486	Sterimol/B2: 2.79244	Sterimol/B3: 4.30002
Sterimol/B4: 6.62511	Sterimol/L: 18.9812

Surface and Volume Properties
Accessible surface: 608.15	Positive charged surface: 380.368	Negative charged surface: 216.618	Volume: 318.875
Hydrophobic surface: 561.636	Hydrophilic surface: 46.514

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.