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CHEMBLOCK-ZINC01423548

MMsINC code: MMs00519738

Type: Ionized
Formula: C₂₁H₃₂N₃O₃+

SMILES:

O=C1NC(C(C(OCC)=O)=C(N1C)C[NH+](C(C)C)C(C)C)c1ccccc1

InChI:

InChI=1/C21H31N3O3/c1-7-27-20(25)18-17(13-24(14(2)3)15(4)5)23(6)21(26)22-19(18)16-11-9-8-10-12-16/h8-12,14-15,19H,7,13H2,1-6H3,(H,22,26)/p+1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.7938 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 374.505 g/mol	logS: -3.91376	SlogP: 1.9971	Reactive groups: 0

Topological Properties
Globularity: 0.335823	Sterimol/B1: 2.54586	Sterimol/B2: 2.87511	Sterimol/B3: 6.56021
Sterimol/B4: 9.75499	Sterimol/L: 13.9577

Surface and Volume Properties
Accessible surface: 616.89	Positive charged surface: 434.243	Negative charged surface: 182.648	Volume: 388.375
Hydrophobic surface: 468.605	Hydrophilic surface: 148.285

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00519737
CHEMBLOCK-ZINC01423548