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ASINEX-ZINC04011381

MMsINC code: MMs00296125

Type: Ionized
Formula: C₂₃H₃₂NO+

SMILES:

OC1CC([NH+](C)C(C1CCCCC)c1ccccc1)c1ccccc1

InChI:

InChI=1/C23H31NO/c1-3-4-7-16-20-22(25)17-21(18-12-8-5-9-13-18)24(2)23(20)19-14-10-6-11-15-19/h5-6,8-15,20-23,25H,3-4,7,16-17H2,1-2H3/p+1/t20-,21-,22+,23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7735 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 338.515 g/mol	logS: -5.61233	SlogP: 4.1358	Reactive groups: 0

Topological Properties
Globularity: 0.228337	Sterimol/B1: 2.20946	Sterimol/B2: 3.55259	Sterimol/B3: 6.25121
Sterimol/B4: 10.3152	Sterimol/L: 15.6954

Surface and Volume Properties
Accessible surface: 640.646	Positive charged surface: 453.86	Negative charged surface: 186.787	Volume: 377.625
Hydrophobic surface: 560.678	Hydrophilic surface: 79.968

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 4

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:

MMs00296124
ASINEX-ZINC04011381