MMsINC Database Search


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MMsINC code: MMs00100412

Type: Tautomer
Formula: C₂₀H₂₇N₃+2

SMILES:

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

InChI:

InChI=1/C20H25N3/c1-3-22(4-2)14-15-23-19-13-9-8-12-18(19)21-20(23)16-17-10-6-5-7-11-17/h5-13H,3-4,14-16H2,1-2H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.4628 kcal/mol

Physical Properties
Molecular Weight: 309.457 g/mol	logS: -3.83687	SlogP: 2.23727	Reactive groups: 0

Topological Properties
Globularity: 0.137205	Sterimol/B1: 3.25467	Sterimol/B2: 4.14325	Sterimol/B3: 5.9063
Sterimol/B4: 7.33473	Sterimol/L: 13.7266

Surface and Volume Properties
Accessible surface: 580.616	Positive charged surface: 403.255	Negative charged surface: 177.361	Volume: 341.875
Hydrophobic surface: 484.199	Hydrophilic surface: 96.417

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:

MMs00100411
ASINEX-ZINC00255075