MMsINC Database Search


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MMsINC code: MMs02335286

Type: Neutral
Formula: C₂₂H₂₈N₃+

SMILES:

[NH+](CCCN(c1ccccc1)c1nc2c(cc1)cccc2)(CC)CC

InChI:

InChI=1/C22H27N3/c1-3-24(4-2)17-10-18-25(20-12-6-5-7-13-20)22-16-15-19-11-8-9-14-21(19)23-22/h5-9,11-16H,3-4,10,17-18H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6414 kcal/mol

Physical Properties
Molecular Weight: 334.487 g/mol	logS: -4.76564	SlogP: 3.6877	Reactive groups: 0

Topological Properties
Globularity: 0.115188	Sterimol/B1: 2.21872	Sterimol/B2: 5.58255	Sterimol/B3: 6.54751
Sterimol/B4: 7.9811	Sterimol/L: 14.6769

Surface and Volume Properties
Accessible surface: 648.181	Positive charged surface: 427.949	Negative charged surface: 215.114	Volume: 369.25
Hydrophobic surface: 573.033	Hydrophilic surface: 75.148

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

MMs02335287
NCID-ZINC01706860