MMsINC Database Search


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MMsINC code: MMs03583274

Type: Neutral
Formula: C₂₂H₂₀N₃O+

SMILES:

O(CC)c1ccccc1C1[n+]2c([nH]c3c2cccc3)-c2c(N1)cccc2

InChI:

InChI=1/C22H19N3O/c1-2-26-20-14-8-4-10-16(20)22-23-17-11-5-3-9-15(17)21-24-18-12-6-7-13-19(18)25(21)22/h3-14,22H,2H2,1H3,(H,23,24)/p+1/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.5447 kcal/mol

Physical Properties
Molecular Weight: 342.422 g/mol	logS: -6.33138	SlogP: 4.589	Reactive groups: 0

Topological Properties
Globularity: 0.124005	Sterimol/B1: 3.19074	Sterimol/B2: 4.5146	Sterimol/B3: 5.09271
Sterimol/B4: 6.8292	Sterimol/L: 14.6651

Surface and Volume Properties
Accessible surface: 554.203	Positive charged surface: 344.892	Negative charged surface: 209.311	Volume: 336
Hydrophobic surface: 470.21	Hydrophilic surface: 83.993

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.