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CHEMDIV-ZINC04778565

MMsINC code: MMs00953211

Type: Ionized
Formula: C₂₆H₄₂N₃O₂+

SMILES:

O=C(NC(CC(C)C)C(=O)NC1CC[NH+](CC1)Cc1ccccc1)C1CCC(CC1)C

InChI:

InChI=1/C26H41N3O2/c1-19(2)17-24(28-25(30)22-11-9-20(3)10-12-22)26(31)27-23-13-15-29(16-14-23)18-21-7-5-4-6-8-21/h4-8,19-20,22-24H,9-18H2,1-3H3,(H,27,31)(H,28,30)/p+1/t20-,22+,24-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.6981 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 428.641 g/mol	logS: -6.05862	SlogP: 2.9737	Reactive groups: 0

Topological Properties
Globularity: 0.0741736	Sterimol/B1: 2.39368	Sterimol/B2: 2.69722	Sterimol/B3: 5.32453
Sterimol/B4: 12.2044	Sterimol/L: 18.0448

Surface and Volume Properties
Accessible surface: 791.036	Positive charged surface: 590.322	Negative charged surface: 200.714	Volume: 465.5
Hydrophobic surface: 669.266	Hydrophilic surface: 121.77

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

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Parent related molecule:

MMs00953210
CHEMDIV-ZINC04778565