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ENAMINE-ZINC05831046

MMsINC code: MMs01641918

Type: Ionized
Formula: C₂₆H₄₀N₂O₂+2

SMILES:

O(CC(O)C[NH2+]C1CC[NH+](CC1)Cc1ccccc1)c1ccc(cc1C)C(C)(C)C

InChI:

InChI=1/C26H38N2O2/c1-20-16-22(26(2,3)4)10-11-25(20)30-19-24(29)17-27-23-12-14-28(15-13-23)18-21-8-6-5-7-9-21/h5-11,16,23-24,27,29H,12-15,17-19H2,1-4H3/p+2/t24-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9751 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 412.618 g/mol	logS: -5.3491	SlogP: 2.10952	Reactive groups: 0

Topological Properties
Globularity: 0.0397052	Sterimol/B1: 2.64861	Sterimol/B2: 2.84738	Sterimol/B3: 5.39512
Sterimol/B4: 7.81696	Sterimol/L: 22.7032

Surface and Volume Properties
Accessible surface: 788.591	Positive charged surface: 582.395	Negative charged surface: 206.196	Volume: 457.75
Hydrophobic surface: 673.634	Hydrophilic surface: 114.957

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs01641917
ENAMINE-ZINC05831046