MMsINC Database Search


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MMsINC code: MMs01595058

Type: Neutral
Formula: C₂₂H₂₄N₃+

SMILES:

[n+]12c/3c(CC\C\3=C/c3ccc(N(CC)CC)cc3)cnc1cccc2

InChI:

InChI=1/C22H24N3/c1-3-24(4-2)20-12-8-17(9-13-20)15-18-10-11-19-16-23-21-7-5-6-14-25(21)22(18)19/h5-9,12-16H,3-4,10-11H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.195 kcal/mol

Physical Properties
Molecular Weight: 330.455 g/mol	logS: -4.93895	SlogP: 4.15327	Reactive groups: 0

Topological Properties
Globularity: 0.076779	Sterimol/B1: 2.04326	Sterimol/B2: 4.42215	Sterimol/B3: 5.7703
Sterimol/B4: 6.32235	Sterimol/L: 16.8088

Surface and Volume Properties
Accessible surface: 597.271	Positive charged surface: 412.883	Negative charged surface: 184.388	Volume: 344.25
Hydrophobic surface: 498.065	Hydrophilic surface: 99.206

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: no related molecules available.