MMsINC Database Search


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

MMsINC code: MMs01287123

Type: Neutral
Formula: C₂₁H₂₁NO₂

SMILES:

o1c(ccc1C)C(=O)NCCC(c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H21NO2/c1-16-12-13-20(24-16)21(23)22-15-14-19(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-13,19H,14-15H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5592 kcal/mol

Physical Properties
Molecular Weight: 319.404 g/mol	logS: -5.26957	SlogP: 4.54002	Reactive groups: 0

Topological Properties
Globularity: 0.101436	Sterimol/B1: 3.54101	Sterimol/B2: 3.64079	Sterimol/B3: 4.82669
Sterimol/B4: 7.74309	Sterimol/L: 15.968

Surface and Volume Properties
Accessible surface: 616.648	Positive charged surface: 362.458	Negative charged surface: 254.19	Volume: 329.125
Hydrophobic surface: 557.084	Hydrophilic surface: 59.564

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