MMsINC Database Search


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

MMsINC code: MMs02377639

Type: Neutral
Formula: C₂₁H₂₈N+

SMILES:

[NH+](C(C\C(=C(\CC)/c1ccccc1)\c1ccccc1)C)(C)C

InChI:

InChI=1/C21H27N/c1-5-20(18-12-8-6-9-13-18)21(16-17(2)22(3)4)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3/p+1/b21-20-/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0815 kcal/mol

Physical Properties
Molecular Weight: 294.462 g/mol	logS: -4.88345	SlogP: 3.9305	Reactive groups: 0

Topological Properties
Globularity: 0.256258	Sterimol/B1: 2.56899	Sterimol/B2: 3.11576	Sterimol/B3: 5.65038
Sterimol/B4: 9.85444	Sterimol/L: 13.5197

Surface and Volume Properties
Accessible surface: 559.857	Positive charged surface: 412.705	Negative charged surface: 147.152	Volume: 341.875
Hydrophobic surface: 490.432	Hydrophilic surface: 69.425

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

Ions/Tautomers related molecules

MMs02377640
NCID-ZINC02022239