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ASINEX-ZINC04984359

MMsINC code: MMs00422165

Type: Tautomer
Formula: C₂₄H₃₄N₂+2

SMILES:

[NH2+](C1CC[NH+](CC1c1ccccc1)Cc1ccccc1)C1CCCCC1

InChI:

InChI=1/C24H32N2/c1-4-10-20(11-5-1)18-26-17-16-24(25-22-14-8-3-9-15-22)23(19-26)21-12-6-2-7-13-21/h1-2,4-7,10-13,22-25H,3,8-9,14-19H2/p+2/t23-,24-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1785 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 350.55 g/mol	logS: -4.50017	SlogP: 2.7901	Reactive groups: 0

Topological Properties
Globularity: 0.102818	Sterimol/B1: 3.51293	Sterimol/B2: 3.92651	Sterimol/B3: 4.12236
Sterimol/B4: 7.66565	Sterimol/L: 16.6663

Surface and Volume Properties
Accessible surface: 654.665	Positive charged surface: 471.859	Negative charged surface: 182.806	Volume: 394.375
Hydrophobic surface: 633.411	Hydrophilic surface: 21.254

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
Chiral centers: 2

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:

MMs00422164
ASINEX-ZINC04984359