MMsINC Database Search


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MMsINC code: MMs00403704

Type: Neutral
Formula: C₁₉H₂₅N₃+2

SMILES:

[nH+]1c2c(n(C(C)C)c1C[NH+](Cc1ccccc1)C)cccc2

InChI:

InChI=1/C19H23N3/c1-15(2)22-18-12-8-7-11-17(18)20-19(22)14-21(3)13-16-9-5-4-6-10-16/h4-12,15H,13-14H2,1-3H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9976 kcal/mol

Physical Properties
Molecular Weight: 295.43 g/mol	logS: -3.7754	SlogP: 2.8795	Reactive groups: 0

Topological Properties
Globularity: 0.0865421	Sterimol/B1: 2.14984	Sterimol/B2: 2.69149	Sterimol/B3: 4.94496
Sterimol/B4: 7.76532	Sterimol/L: 16.3299

Surface and Volume Properties
Accessible surface: 569.56	Positive charged surface: 386.384	Negative charged surface: 183.176	Volume: 324.75
Hydrophobic surface: 474.027	Hydrophilic surface: 95.533

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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Ions/Tautomers related molecules

MMs00403705
ASINEX-ZINC04910986