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ASINEX-ZINC04316544

MMsINC code: MMs00325287

Type: Ionized
Formula: C₂₂H₂₉N₆O₂+

SMILES:

O=C1NC(=O)N(c2nc(n(c12)CCCc1ccccc1)N1CC[NH+](CC1)CC=C)C

InChI:

InChI=1/C22H28N6O2/c1-3-11-26-13-15-27(16-14-26)21-23-19-18(20(29)24-22(30)25(19)2)28(21)12-7-10-17-8-5-4-6-9-17/h3-6,8-9H,1,7,10-16H2,2H3,(H,24,29,30)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.4784 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 409.514 g/mol	logS: -3.87318	SlogP: 0.97277	Reactive groups: 0

Topological Properties
Globularity: 0.135131	Sterimol/B1: 2.21084	Sterimol/B2: 2.38955	Sterimol/B3: 5.36955
Sterimol/B4: 13.015	Sterimol/L: 16.7873

Surface and Volume Properties
Accessible surface: 702.444	Positive charged surface: 493.941	Negative charged surface: 208.503	Volume: 408
Hydrophobic surface: 488.144	Hydrophilic surface: 214.3

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 0

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:

MMs00325286
ASINEX-ZINC04316544