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MMsINC code: MMs02366563

Type: Neutral
Formula: C₂₁H₂₆N₃O+

SMILES:

O=C(N\N=C\C(=C\c1ccccc1)\CCCCC)c1ccc[n+](c1)C

InChI:

InChI=1/C21H25N3O/c1-3-4-6-12-19(15-18-10-7-5-8-11-18)16-22-23-21(25)20-13-9-14-24(2)17-20/h5,7-11,13-17H,3-4,6,12H2,1-2H3/p+1/b19-15-,22-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.182 kcal/mol

Physical Properties
Molecular Weight: 336.459 g/mol	logS: -4.73328	SlogP: 4.2498	Reactive groups: 0

Topological Properties
Globularity: 0.0405942	Sterimol/B1: 2.11786	Sterimol/B2: 2.54831	Sterimol/B3: 3.62128
Sterimol/B4: 13.4914	Sterimol/L: 15.5238

Surface and Volume Properties
Accessible surface: 682.089	Positive charged surface: 481.963	Negative charged surface: 200.126	Volume: 358.125
Hydrophobic surface: 542.555	Hydrophilic surface: 139.534

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules

MMs02366564
NCID-ZINC01759563