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MMsINC code: MMs02342026

Type: Ionized
Formula: C₂₆H₂₆NO₂+

SMILES:

o1c2c(cccc2)c(c1-c1ccccc1)-c1ccc(OCC[NH+]2CCCC2)cc1

InChI:

InChI=1/C26H25NO2/c1-2-8-21(9-3-1)26-25(23-10-4-5-11-24(23)29-26)20-12-14-22(15-13-20)28-19-18-27-16-6-7-17-27/h1-5,8-15H,6-7,16-19H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2632 kcal/mol

Physical Properties
Molecular Weight: 384.499 g/mol	logS: -8.12803	SlogP: 4.8243	Reactive groups: 0

Topological Properties
Globularity: 0.0612591	Sterimol/B1: 2.57162	Sterimol/B2: 3.75354	Sterimol/B3: 4.08799
Sterimol/B4: 11.3726	Sterimol/L: 17.9743

Surface and Volume Properties
Accessible surface: 694.986	Positive charged surface: 474.035	Negative charged surface: 216.857	Volume: 398
Hydrophobic surface: 663.924	Hydrophilic surface: 31.062

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 0

search links for this molecule:

Parent related molecule:

MMs02342025
NCID-ZINC01716411