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ENAMINE-ZINC06590890

MMsINC code: MMs01682152

Type: Ionized
Formula: C₂₃H₂₆N₃O₂+

SMILES:

O=C(NCC(=O)NCC([NH+](C)C)c1ccccc1)c1cc2c(cc1)cccc2

InChI:

InChI=1/C23H25N3O2/c1-26(2)21(18-9-4-3-5-10-18)15-24-22(27)16-25-23(28)20-13-12-17-8-6-7-11-19(17)14-20/h3-14,21H,15-16H2,1-2H3,(H,24,27)(H,25,28)/p+1/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.2579 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 376.48 g/mol	logS: -5.22286	SlogP: 1.6671	Reactive groups: 0

Topological Properties
Globularity: 0.0490136	Sterimol/B1: 2.54751	Sterimol/B2: 3.58048	Sterimol/B3: 4.76567
Sterimol/B4: 6.1414	Sterimol/L: 21.9584

Surface and Volume Properties
Accessible surface: 684.058	Positive charged surface: 437.083	Negative charged surface: 236.202	Volume: 390.125
Hydrophobic surface: 552.813	Hydrophilic surface: 131.245

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:

MMs01682151
ENAMINE-ZINC06590890