MMsINC Database Search


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

MMsINC code: MMs02328169

Type: Ionized
Formula: C₂₀H₂₆NO₂+

SMILES:

OC1(CC[NH+](CC1)CCC(O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H25NO2/c22-19(17-7-3-1-4-8-17)11-14-21-15-12-20(23,13-16-21)18-9-5-2-6-10-18/h1-10,19,22-23H,11-16H2/p+1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.1674 kcal/mol

Physical Properties
Molecular Weight: 312.433 g/mol	logS: -3.34891	SlogP: 2.0836	Reactive groups: 0

Topological Properties
Globularity: 0.0580518	Sterimol/B1: 3.02824	Sterimol/B2: 3.56957	Sterimol/B3: 3.75656
Sterimol/B4: 5.8347	Sterimol/L: 18.5749

Surface and Volume Properties
Accessible surface: 596.915	Positive charged surface: 405.307	Negative charged surface: 191.608	Volume: 329.625
Hydrophobic surface: 507.719	Hydrophilic surface: 89.196

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs02328168
NCID-ZINC01697660