MMsINC Database Search


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

MMsINC code: MMs01904327

Type: Neutral
Formula: C₂₁H₂₁NO₂

SMILES:

O=C/1Nc2c(cccc2)\C\1=C/C(=O)c1ccc(cc1)CCCCC

InChI:

InChI=1/C21H21NO2/c1-2-3-4-7-15-10-12-16(13-11-15)20(23)14-18-17-8-5-6-9-19(17)22-21(18)24/h5-6,8-14H,2-4,7H2,1H3,(H,22,24)/b18-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.3322 kcal/mol

Physical Properties
Molecular Weight: 319.404 g/mol	logS: -6.85883	SlogP: 4.63767	Reactive groups: 1

Topological Properties
Globularity: 0.0206339	Sterimol/B1: 2.6955	Sterimol/B2: 4.05986	Sterimol/B3: 4.8602
Sterimol/B4: 5.11962	Sterimol/L: 20.191

Surface and Volume Properties
Accessible surface: 613.536	Positive charged surface: 376.621	Negative charged surface: 236.916	Volume: 326.75
Hydrophobic surface: 490.786	Hydrophilic surface: 122.75

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.