MMsINC Database Search


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

MMsINC code: MMs02300186

Type: Ionized
Formula: C₂₀H₂₆NO-

SMILES:

[O-]c1ccc(cc1)C(C#N)(C1CCCCC1)C1CCCCC1

InChI:

InChI=1/C20H27NO/c21-15-20(16-7-3-1-4-8-16,17-9-5-2-6-10-17)18-11-13-19(22)14-12-18/h11-14,16-17,22H,1-10H2/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.1384 kcal/mol

Physical Properties
Molecular Weight: 296.434 g/mol	logS: -7.04744	SlogP: 5.75238	Reactive groups: 0

Topological Properties
Globularity: 0.239084	Sterimol/B1: 2.99085	Sterimol/B2: 5.51166	Sterimol/B3: 6.41912
Sterimol/B4: 6.77424	Sterimol/L: 12.6607

Surface and Volume Properties
Accessible surface: 534.343	Positive charged surface: 347.61	Negative charged surface: 186.733	Volume: 321
Hydrophobic surface: 453.915	Hydrophilic surface: 80.428

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 1	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:

Parent related molecule:

MMs02300185
NCID-ZINC01663867