MMsINC Database Search


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

MMsINC code: MMs00022686

Type: Neutral
Formula: C₂₀H₃₁NO

SMILES:

O(CCCC#N)c1ccc(cc1C(CC)(C)C)C(CC)(C)C

InChI:

InChI=1/C20H31NO/c1-7-19(3,4)16-11-12-18(22-14-10-9-13-21)17(15-16)20(5,6)8-2/h11-12,15H,7-10,14H2,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.692 kcal/mol

Physical Properties
Molecular Weight: 301.474 g/mol	logS: -6.65247	SlogP: 5.74438	Reactive groups: 0

Topological Properties
Globularity: 0.0787984	Sterimol/B1: 3.23743	Sterimol/B2: 3.4723	Sterimol/B3: 4.00514
Sterimol/B4: 7.63856	Sterimol/L: 17.0204

Surface and Volume Properties
Accessible surface: 598.49	Positive charged surface: 404.202	Negative charged surface: 194.288	Volume: 341.625
Hydrophobic surface: 410.385	Hydrophilic surface: 188.105

Pharmacophoric Properties
Hydrogen bond donors: 0	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.