MMsINC Database Search


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

MMsINC code: MMs01826035

Type: Ionized
Formula: C₂₃H₃₁N₂O+

SMILES:

OC1C2(CN(CC1(C[NH+](C2)C(c1ccccc1)c1ccccc1)C)C)C

InChI:

InChI=1/C23H30N2O/c1-22-14-24(3)15-23(2,21(22)26)17-25(16-22)20(18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-13,20-21,26H,14-17H2,1-3H3/p+1/t21-,22+,23-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7932 kcal/mol

Physical Properties
Molecular Weight: 351.514 g/mol	logS: -3.54907	SlogP: 2.0889	Reactive groups: 0

Topological Properties
Globularity: 0.372113	Sterimol/B1: 3.22932	Sterimol/B2: 3.43791	Sterimol/B3: 5.96795
Sterimol/B4: 8.51424	Sterimol/L: 11.2345

Surface and Volume Properties
Accessible surface: 597.332	Positive charged surface: 412.525	Negative charged surface: 184.807	Volume: 378.5
Hydrophobic surface: 535.324	Hydrophilic surface: 62.008

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs01826034
IBS-ZINC02294970