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MMsINC code: MMs01991607

Type: Neutral
Formula: C₂₂H₂₀N₃O+

SMILES:

O=C(Nc1[n+]2c([nH]c1-c1ccccc1)cccc2)CCc1ccccc1

InChI:

InChI=1/C22H19N3O/c26-20(15-14-17-9-3-1-4-10-17)24-22-21(18-11-5-2-6-12-18)23-19-13-7-8-16-25(19)22/h1-13,16H,14-15H2,(H,24,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.3184 kcal/mol

Physical Properties
Molecular Weight: 342.422 g/mol	logS: -6.20272	SlogP: 3.99167	Reactive groups: 0

Topological Properties
Globularity: 0.0346371	Sterimol/B1: 2.42809	Sterimol/B2: 3.62294	Sterimol/B3: 6.79639
Sterimol/B4: 6.92424	Sterimol/L: 16.2441

Surface and Volume Properties
Accessible surface: 628.671	Positive charged surface: 377.713	Negative charged surface: 250.957	Volume: 345.875
Hydrophobic surface: 541.822	Hydrophilic surface: 86.849

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 3
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: no related molecules available.