MMsINC Database Search


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

MMsINC code: MMs03699111

Type: Ionized
Formula: C₂₁H₂₈NO+

SMILES:

O(C(c1ccccc1)c1ccccc1)CC([NH+](CC)CC)C=C

InChI:

InChI=1/C21H27NO/c1-4-20(22(5-2)6-3)17-23-21(18-13-9-7-10-14-18)19-15-11-8-12-16-19/h4,7-16,20-21H,1,5-6,17H2,2-3H3/p+1/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1024 kcal/mol

Physical Properties
Molecular Weight: 310.461 g/mol	logS: -4.29313	SlogP: 3.3674	Reactive groups: 0

Topological Properties
Globularity: 0.224623	Sterimol/B1: 2.58784	Sterimol/B2: 5.49447	Sterimol/B3: 5.60005
Sterimol/B4: 6.21553	Sterimol/L: 13.435

Surface and Volume Properties
Accessible surface: 602.109	Positive charged surface: 388.593	Negative charged surface: 213.516	Volume: 354.25
Hydrophobic surface: 519.895	Hydrophilic surface: 82.214

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

MMs03699110
PUBCHEM-ZINC06384815