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ASINEX-ZINC04909467

MMsINC code: MMs00403079

Type: Ionized
Formula: C₂₁H₃₂N₃O₂+

SMILES:

O=C(NC1CC[NH+](CC1)CC(=O)N1CC(CCC1)C)c1ccccc1C

InChI:

InChI=1/C21H31N3O2/c1-16-6-5-11-24(14-16)20(25)15-23-12-9-18(10-13-23)22-21(26)19-8-4-3-7-17(19)2/h3-4,7-8,16,18H,5-6,9-15H2,1-2H3,(H,22,26)/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9981 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 358.506 g/mol	logS: -3.45331	SlogP: 1.03062	Reactive groups: 0

Topological Properties
Globularity: 0.0440453	Sterimol/B1: 2.5527	Sterimol/B2: 2.90986	Sterimol/B3: 4.98792
Sterimol/B4: 6.41189	Sterimol/L: 19.7308

Surface and Volume Properties
Accessible surface: 671.68	Positive charged surface: 501.88	Negative charged surface: 169.8	Volume: 377.625
Hydrophobic surface: 582.315	Hydrophilic surface: 89.365

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:

MMs00403078
ASINEX-ZINC04909467