MMsINC Database Search


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MMsINC code: MMs03210419

Type: Neutral
Formula: C₂₂H₂₂N₃+

SMILES:

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

InChI:

InChI=1/C22H21N3/c1-14(2)25-21-13-17(24)9-11-19(21)18-10-8-16(23)12-20(18)22(25)15-6-4-3-5-7-15/h3-14,24H,23H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=183.309 kcal/mol

Physical Properties
Molecular Weight: 328.439 g/mol	logS: -6.21228	SlogP: 4.7883	Reactive groups: 0

Topological Properties
Globularity: 0.0882075	Sterimol/B1: 2.38373	Sterimol/B2: 2.7155	Sterimol/B3: 4.84361
Sterimol/B4: 9.08013	Sterimol/L: 13.6239

Surface and Volume Properties
Accessible surface: 554.352	Positive charged surface: 344.793	Negative charged surface: 194.806	Volume: 333.125
Hydrophobic surface: 389.858	Hydrophilic surface: 164.494

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.