MMsINC Database Search


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MMsINC code: MMs00084306

Type: Tautomer
Formula: C₂₁H₂₇N₃+2

SMILES:

[nH+]1c2c(n(CC[NH+]3CCCCC3)c1Cc1ccccc1)cccc2

InChI:

InChI=1/C21H25N3/c1-3-9-18(10-4-1)17-21-22-19-11-5-6-12-20(19)24(21)16-15-23-13-7-2-8-14-23/h1,3-6,9-12H,2,7-8,13-17H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2452 kcal/mol

Physical Properties
Molecular Weight: 321.468 g/mol	logS: -3.9366	SlogP: 2.38137	Reactive groups: 0

Topological Properties
Globularity: 0.143981	Sterimol/B1: 2.36975	Sterimol/B2: 2.62326	Sterimol/B3: 5.05327
Sterimol/B4: 11.121	Sterimol/L: 14.2562

Surface and Volume Properties
Accessible surface: 617.847	Positive charged surface: 445.443	Negative charged surface: 172.404	Volume: 348.75
Hydrophobic surface: 559.139	Hydrophilic surface: 58.708

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 3
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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Parent related molecule:

MMs00084305
ASINEX-ZINC00174019