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ASINEX-ZINC04173794

MMsINC code: MMs00315159

Type: Ionized
Formula: C₂₆H₄₁N₂O₂+

SMILES:

O(CCC12CC3CC(C1)CC(C2)C3)CC(O)CN1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C26H40N2O2/c29-25(19-28-9-7-27(8-10-28)18-21-4-2-1-3-5-21)20-30-11-6-26-15-22-12-23(16-26)14-24(13-22)17-26/h1-5,22-25,29H,6-20H2/p+1/t22-,23+,24-,25-,26+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.511 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 413.626 g/mol	logS: -6.07861	SlogP: 2.6375	Reactive groups: 0

Topological Properties
Globularity: 0.0355876	Sterimol/B1: 2.40091	Sterimol/B2: 3.52062	Sterimol/B3: 4.35989
Sterimol/B4: 7.76675	Sterimol/L: 22.2223

Surface and Volume Properties
Accessible surface: 756.765	Positive charged surface: 610.11	Negative charged surface: 146.655	Volume: 442.25
Hydrophobic surface: 696.976	Hydrophilic surface: 59.789

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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: 0

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Parent related molecule:

MMs00315158
ASINEX-ZINC04173794