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MMsINC code: MMs00431599

Type: Neutral
Formula: C₂₁H₂₇N₂O+

SMILES:

O(C)c1ccc(cc1CN1CCCCC1)\C=C\c1cc[n+](cc1)C

InChI:

InChI=1/C21H27N2O/c1-22-14-10-18(11-15-22)6-7-19-8-9-21(24-2)20(16-19)17-23-12-4-3-5-13-23/h6-11,14-16H,3-5,12-13,17H2,1-2H3/q+1/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.1205 kcal/mol

Physical Properties
Molecular Weight: 323.46 g/mol	logS: -3.54652	SlogP: 4.3016	Reactive groups: 0

Topological Properties
Globularity: 0.0444106	Sterimol/B1: 3.54239	Sterimol/B2: 3.64815	Sterimol/B3: 3.67529
Sterimol/B4: 7.57393	Sterimol/L: 18.4462

Surface and Volume Properties
Accessible surface: 634.9	Positive charged surface: 510.101	Negative charged surface: 124.799	Volume: 347.875
Hydrophobic surface: 568.551	Hydrophilic surface: 66.349

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

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Ions/Tautomers related molecules

MMs00431600
ASINEX-ZINC05002268