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PUBCHEM-ZINC05721562

MMsINC code: MMs03359178

Type: Ionized
Formula: C₂₆H₃₀N₄+2

SMILES:

[NH+]1(CC[NH+](CC1)Cc1ccccc1)C(c1c2c([nH]c1C)cccc2)c1ccncc1

InChI:

InChI=1/C26H28N4/c1-20-25(23-9-5-6-10-24(23)28-20)26(22-11-13-27-14-12-22)30-17-15-29(16-18-30)19-21-7-3-2-4-8-21/h2-14,26,28H,15-19H2,1H3/p+2/t26-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.427 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 398.554 g/mol	logS: -4.13523	SlogP: 2.30622	Reactive groups: 0

Topological Properties
Globularity: 0.179781	Sterimol/B1: 2.2502	Sterimol/B2: 6.05694	Sterimol/B3: 6.47949
Sterimol/B4: 7.73127	Sterimol/L: 15.6144

Surface and Volume Properties
Accessible surface: 683.313	Positive charged surface: 483.273	Negative charged surface: 198.907	Volume: 424.625
Hydrophobic surface: 611.106	Hydrophilic surface: 72.207

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
Chiral centers: 1

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:

MMs03359177
PUBCHEM-ZINC05721562