MMsINC Database Search


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

MMsINC code: MMs02203061

Type: Neutral
Formula: C₂₁H₂₁NO₂

SMILES:

O(CCCC)c1ccc(cc1)C(=O)Nc1c2c(ccc1)cccc2

InChI:

InChI=1/C21H21NO2/c1-2-3-15-24-18-13-11-17(12-14-18)21(23)22-20-10-6-8-16-7-4-5-9-19(16)20/h4-14H,2-3,15H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.4559 kcal/mol

Physical Properties
Molecular Weight: 319.404 g/mol	logS: -6.32733	SlogP: 5.271	Reactive groups: 0

Topological Properties
Globularity: 0.0125107	Sterimol/B1: 2.67678	Sterimol/B2: 2.96708	Sterimol/B3: 4.18723
Sterimol/B4: 6.12694	Sterimol/L: 19.4216

Surface and Volume Properties
Accessible surface: 613.128	Positive charged surface: 362.945	Negative charged surface: 239.859	Volume: 327.125
Hydrophobic surface: 550.92	Hydrophilic surface: 62.208

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.