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ASINEX-ZINC00783115

MMsINC code: MMs00162086

Type: Ionized
Formula: C₂₄H₃₆N₂O₄+2

SMILES:

O(CC)c1cc(ccc1OC)C[NH+]1CC[NH+](CC1)Cc1cc(OCC)c(OC)cc1

InChI:

InChI=1/C24H34N2O4/c1-5-29-23-15-19(7-9-21(23)27-3)17-25-11-13-26(14-12-25)18-20-8-10-22(28-4)24(16-20)30-6-2/h7-10,15-16H,5-6,11-14,17-18H2,1-4H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=153.577 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 416.562 g/mol	logS: -3.87812	SlogP: 1.5176	Reactive groups: 0

Topological Properties
Globularity: 0.121648	Sterimol/B1: 2.25418	Sterimol/B2: 5.2248	Sterimol/B3: 6.83487
Sterimol/B4: 7.59867	Sterimol/L: 19.7991

Surface and Volume Properties
Accessible surface: 789.886	Positive charged surface: 657.369	Negative charged surface: 132.517	Volume: 439.375
Hydrophobic surface: 681.118	Hydrophilic surface: 108.768

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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:

MMs00162085
ASINEX-ZINC00783115