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ASINEX-ZINC00176270

MMsINC code: MMs00084948

Type: Ionized
Formula: C₂₀H₂₉N₂O₃+

SMILES:

O(C(=O)C1CCC[NH+](C1)CCC(=O)Nc1cc2CCCc2cc1)CC

InChI:

InChI=1/C20H28N2O3/c1-2-25-20(24)17-7-4-11-22(14-17)12-10-19(23)21-18-9-8-15-5-3-6-16(15)13-18/h8-9,13,17H,2-7,10-12,14H2,1H3,(H,21,23)/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.1634 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 345.463 g/mol	logS: -3.74765	SlogP: 1.36184	Reactive groups: 0

Topological Properties
Globularity: 0.0280723	Sterimol/B1: 2.52374	Sterimol/B2: 3.53887	Sterimol/B3: 4.96357
Sterimol/B4: 5.14423	Sterimol/L: 22.7089

Surface and Volume Properties
Accessible surface: 670.083	Positive charged surface: 503.088	Negative charged surface: 166.995	Volume: 356.125
Hydrophobic surface: 553.868	Hydrophilic surface: 116.215

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:

MMs00084947
ASINEX-ZINC00176270