MMsINC Database Search


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

MMsINC code: MMs02269497

Type: Ionized
Formula: C₂₂H₃₆NO+

SMILES:

O(CC[NH+]1CCCCC1)C1(CC(CC(C1)C)(C)C)c1ccccc1

InChI:

InChI=1/C22H35NO/c1-19-16-21(2,3)18-22(17-19,20-10-6-4-7-11-20)24-15-14-23-12-8-5-9-13-23/h4,6-7,10-11,19H,5,8-9,12-18H2,1-3H3/p+1/t19-,22+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1591 kcal/mol

Physical Properties
Molecular Weight: 330.536 g/mol	logS: -5.14553	SlogP: 4.125	Reactive groups: 0

Topological Properties
Globularity: 0.310618	Sterimol/B1: 2.60158	Sterimol/B2: 3.77577	Sterimol/B3: 6.8876
Sterimol/B4: 8.57518	Sterimol/L: 13.5043

Surface and Volume Properties
Accessible surface: 583.312	Positive charged surface: 450.965	Negative charged surface: 132.347	Volume: 373
Hydrophobic surface: 520.7	Hydrophilic surface: 62.612

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

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:

MMs02269496
NCID-ZINC01621633