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ASINEX-ZINC04685772

MMsINC code: MMs00359879

Type: Ionized
Formula: C₂₂H₂₉N₂O+

SMILES:

O=C(N1CC[NH+](CC1)C1CC(CCC1)C)c1c2c(ccc1)cccc2

InChI:

InChI=1/C22H28N2O/c1-17-6-4-9-19(16-17)23-12-14-24(15-13-23)22(25)21-11-5-8-18-7-2-3-10-20(18)21/h2-3,5,7-8,10-11,17,19H,4,6,9,12-16H2,1H3/p+1/t17-,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.0952 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 337.487 g/mol	logS: -5.3116	SlogP: 2.7592	Reactive groups: 0

Topological Properties
Globularity: 0.121486	Sterimol/B1: 2.73459	Sterimol/B2: 2.86316	Sterimol/B3: 6.10026
Sterimol/B4: 7.20379	Sterimol/L: 15.8825

Surface and Volume Properties
Accessible surface: 611.632	Positive charged surface: 436.836	Negative charged surface: 167.559	Volume: 362.625
Hydrophobic surface: 548.465	Hydrophilic surface: 63.167

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs00359878
ASINEX-ZINC04685772