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MMsINC code: MMs00778087

Type: Ionized
Formula: C₂₆H₂₇N₂O+

SMILES:

O=C(N1CCc2c(C1)cccc2)c1ccc(cc1)C[NH+]1CCc2c(C1)cccc2

InChI:

InChI=1/C26H26N2O/c29-26(28-16-14-22-6-2-4-8-25(22)19-28)23-11-9-20(10-12-23)17-27-15-13-21-5-1-3-7-24(21)18-27/h1-12H,13-19H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6926 kcal/mol

Physical Properties
Molecular Weight: 383.515 g/mol	logS: -5.17562	SlogP: 3.82544	Reactive groups: 0

Topological Properties
Globularity: 0.0809075	Sterimol/B1: 2.59686	Sterimol/B2: 3.75641	Sterimol/B3: 3.86318
Sterimol/B4: 8.55265	Sterimol/L: 15.8974

Surface and Volume Properties
Accessible surface: 688.302	Positive charged surface: 447.104	Negative charged surface: 241.198	Volume: 400.75
Hydrophobic surface: 636.612	Hydrophilic surface: 51.69

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: 1

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Parent related molecule:

MMs00778086
CHEMBRIDGE-ZINC04701755