MMsINC Database Search


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MMsINC code: MMs03209934

Type: Neutral
Formula: C₂₂H₂₀N₃+

SMILES:

[n+]1(c2cc(N)ccc2c2c(cc(N)cc2)c1-c1ccccc1)CC=C

InChI:

InChI=1/C22H19N3/c1-2-12-25-21-14-17(24)9-11-19(21)18-10-8-16(23)13-20(18)22(25)15-6-4-3-5-7-15/h2-11,13-14,24H,1,12,23H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.08 kcal/mol

Physical Properties
Molecular Weight: 326.423 g/mol	logS: -6.05409	SlogP: 4.5643	Reactive groups: 0

Topological Properties
Globularity: 0.0873123	Sterimol/B1: 2.097	Sterimol/B2: 2.47383	Sterimol/B3: 5.0477
Sterimol/B4: 10.1041	Sterimol/L: 13.8251

Surface and Volume Properties
Accessible surface: 566.214	Positive charged surface: 340.455	Negative charged surface: 210.486	Volume: 332.875
Hydrophobic surface: 388.127	Hydrophilic surface: 178.087

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.