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PUBCHEM-ZINC02033973

MMsINC code: MMs02860346

Type: Ionized
Formula: C₂₆H₃₇N₂O₂+

SMILES:

O=C([O-])C(CC[NH+]1CCCCC1)(CC[NH+]1CCCCC1)c1c2c(ccc1)cccc2

InChI:

InChI=1/C26H36N2O2/c29-25(30)26(14-20-27-16-5-1-6-17-27,15-21-28-18-7-2-8-19-28)24-13-9-11-22-10-3-4-12-23(22)24/h3-4,9-13H,1-2,5-8,14-21H2,(H,29,30)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.8731 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 409.594 g/mol	logS: -4.96204	SlogP: 0.7453	Reactive groups: 0

Topological Properties
Globularity: 0.141163	Sterimol/B1: 2.49406	Sterimol/B2: 3.35613	Sterimol/B3: 6.31593
Sterimol/B4: 10.5336	Sterimol/L: 16.6151

Surface and Volume Properties
Accessible surface: 680.516	Positive charged surface: 521.153	Negative charged surface: 156.111	Volume: 435
Hydrophobic surface: 621.563	Hydrophilic surface: 58.953

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	Basic groups: 2
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:

MMs02860345
PUBCHEM-ZINC02033973