MMsINC Database Search


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

MMsINC code: MMs03028850

Type: Ionized
Formula: C₂₁H₃₆NO+

SMILES:

OC1(CCCCC1)CCc1ccc(cc1)CCC[NH+](CC)CC

InChI:

InChI=1/C21H35NO/c1-3-22(4-2)18-8-9-19-10-12-20(13-11-19)14-17-21(23)15-6-5-7-16-21/h10-13,23H,3-9,14-18H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.691 kcal/mol

Physical Properties
Molecular Weight: 318.525 g/mol	logS: -3.655	SlogP: 3.17164	Reactive groups: 0

Topological Properties
Globularity: 0.0437641	Sterimol/B1: 2.11651	Sterimol/B2: 3.1235	Sterimol/B3: 4.68292
Sterimol/B4: 6.7588	Sterimol/L: 20.285

Surface and Volume Properties
Accessible surface: 666.894	Positive charged surface: 511.788	Negative charged surface: 155.105	Volume: 371
Hydrophobic surface: 579.373	Hydrophilic surface: 87.521

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

Parent related molecule:

MMs03028849
PUBCHEM-ZINC03634332