MMsINC Database Search


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

MMsINC code: MMs03349344

Type: Ionized
Formula: C₂₀H₂₆NO+

SMILES:

O(CC[NH+](C)C)C1C=CC2=C(CCC=C2)Cc2c1cccc2

InChI:

InChI=1/C20H25NO/c1-21(2)13-14-22-20-12-11-16-7-3-4-8-17(16)15-18-9-5-6-10-19(18)20/h3,5-7,9-12,20H,4,8,13-15H2,1-2H3/p+1/b12-11-/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4567 kcal/mol

Physical Properties
Molecular Weight: 296.434 g/mol	logS: -3.94812	SlogP: 2.74317	Reactive groups: 0

Topological Properties
Globularity: 0.23558	Sterimol/B1: 3.87678	Sterimol/B2: 4.52382	Sterimol/B3: 5.41011
Sterimol/B4: 6.01751	Sterimol/L: 14.1988

Surface and Volume Properties
Accessible surface: 542.101	Positive charged surface: 423.868	Negative charged surface: 114.429	Volume: 326.5
Hydrophobic surface: 472.507	Hydrophilic surface: 69.594

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:

MMs03349343
PUBCHEM-ZINC05688993