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PUBCHEM-ZINC04690499

MMsINC code: MMs03157386

Type: Ionized
Formula: C₂₆H₃₉N₃O₂+2

SMILES:

O(Cc1ccccc1)c1cc(ccc1)C[NH+]1CCC(CC1)C(=O)NCC[NH+](CC)CC

InChI:

InChI=1/C26H37N3O2/c1-3-28(4-2)18-15-27-26(30)24-13-16-29(17-14-24)20-23-11-8-12-25(19-23)31-21-22-9-6-5-7-10-22/h5-12,19,24H,3-4,13-18,20-21H2,1-2H3,(H,27,30)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1979 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 425.617 g/mol	logS: -4.05957	SlogP: 1.6342	Reactive groups: 0

Topological Properties
Globularity: 0.0629083	Sterimol/B1: 2.51689	Sterimol/B2: 4.69871	Sterimol/B3: 6.3935
Sterimol/B4: 8.10239	Sterimol/L: 21.5185

Surface and Volume Properties
Accessible surface: 827.032	Positive charged surface: 607.92	Negative charged surface: 219.111	Volume: 465.125
Hydrophobic surface: 704.147	Hydrophilic surface: 122.885

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

MMs03157385
PUBCHEM-ZINC04690499