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MMsINC code: MMs00687407

Type: Ionized
Formula: C₂₆H₂₉N₂O+

SMILES:

O=C(Nc1ccc(cc1)C(C)C)c1ccc(cc1)C[NH+]1CCc2c(C1)cccc2

InChI:

InChI=1/C26H28N2O/c1-19(2)21-11-13-25(14-12-21)27-26(29)23-9-7-20(8-10-23)17-28-16-15-22-5-3-4-6-24(22)18-28/h3-14,19H,15-18H2,1-2H3,(H,27,29)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0856 kcal/mol

Physical Properties
Molecular Weight: 385.531 g/mol	logS: -6.65806	SlogP: 4.73627	Reactive groups: 0

Topological Properties
Globularity: 0.0369876	Sterimol/B1: 2.83677	Sterimol/B2: 4.71277	Sterimol/B3: 5.29604
Sterimol/B4: 5.66193	Sterimol/L: 20.6444

Surface and Volume Properties
Accessible surface: 721.55	Positive charged surface: 470.468	Negative charged surface: 251.081	Volume: 412.25
Hydrophobic surface: 627.05	Hydrophilic surface: 94.5

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1

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Parent related molecule:

MMs00687406
CHEMBRIDGE-ZINC01204365