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ASINEX-ZINC04719456

MMsINC code: MMs00365229

Type: Ionized
Formula: C₂₆H₂₃N₂O₃-

SMILES:

O=C1N(C(C(CC(=O)[O-])=C1Nc1ccc(cc1)C)c1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C26H24N2O3/c1-17-8-12-20(13-9-17)27-24-22(16-23(29)30)25(19-6-4-3-5-7-19)28(26(24)31)21-14-10-18(2)11-15-21/h3-15,25,27H,16H2,1-2H3,(H,29,30)/p-1/t25-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.2094 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 411.481 g/mol	logS: -6.65553	SlogP: 3.99304	Reactive groups: 0

Topological Properties
Globularity: 0.079189	Sterimol/B1: 4.42239	Sterimol/B2: 4.44129	Sterimol/B3: 4.7082
Sterimol/B4: 8.88396	Sterimol/L: 16.9332

Surface and Volume Properties
Accessible surface: 690.683	Positive charged surface: 389.939	Negative charged surface: 300.745	Volume: 407.125
Hydrophobic surface: 603.532	Hydrophilic surface: 87.151

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

MMs00365228
ASINEX-ZINC04719456