MMsINC Database Search


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

MMsINC code: MMs01643428

Type: Neutral
Formula: C₂₀H₂₁NO₃

SMILES:

O(C(=O)c1ncccc1)CC(=O)c1ccc(cc1)C1CCCCC1

InChI:

InChI=1/C20H21NO3/c22-19(14-24-20(23)18-8-4-5-13-21-18)17-11-9-16(10-12-17)15-6-2-1-3-7-15/h4-5,8-13,15H,1-3,6-7,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.0701 kcal/mol

Physical Properties
Molecular Weight: 323.392 g/mol	logS: -5.70862	SlogP: 4.169	Reactive groups: 0

Topological Properties
Globularity: 0.0252482	Sterimol/B1: 2.84024	Sterimol/B2: 3.62362	Sterimol/B3: 3.62639
Sterimol/B4: 5.67107	Sterimol/L: 20.504

Surface and Volume Properties
Accessible surface: 607.686	Positive charged surface: 400.319	Negative charged surface: 207.368	Volume: 319
Hydrophobic surface: 507.457	Hydrophilic surface: 100.229

Pharmacophoric Properties
Hydrogen bond donors: 0	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.