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MMsINC code: MMs02220713

Type: Ionized
Formula: C₂₆H₂₈NO₂+

SMILES:

O(C)c1cc(ccc1OC)CC[NH+](C)C1c2c(C=Cc3c1cccc3)cccc2

InChI:

InChI=1/C26H27NO2/c1-27(17-16-19-12-15-24(28-2)25(18-19)29-3)26-22-10-6-4-8-20(22)13-14-21-9-5-7-11-23(21)26/h4-15,18,26H,16-17H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.438 kcal/mol

Physical Properties
Molecular Weight: 386.515 g/mol	logS: -5.53175	SlogP: 4.12987	Reactive groups: 0

Topological Properties
Globularity: 0.093485	Sterimol/B1: 2.95899	Sterimol/B2: 4.1707	Sterimol/B3: 4.32542
Sterimol/B4: 9.12853	Sterimol/L: 18.2891

Surface and Volume Properties
Accessible surface: 687.615	Positive charged surface: 500.57	Negative charged surface: 187.044	Volume: 408.625
Hydrophobic surface: 653.367	Hydrophilic surface: 34.248

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1

search links for this molecule:

Parent related molecule:

MMs02220712
NCID-ZINC01557576