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ASINEX-ZINC00798805

MMsINC code: MMs00169163

Type: Ionized
Formula: C₂₁H₁₉N₂O₅-

SMILES:

O1c2cc(ccc2OC1)C1N(N=C(C1)c1ccccc1)C(=O)CCCC(=O)[O-]

InChI:

InChI=1/C21H20N2O5/c24-20(7-4-8-21(25)26)23-17(12-16(22-23)14-5-2-1-3-6-14)15-9-10-18-19(11-15)28-13-27-18/h1-3,5-6,9-11,17H,4,7-8,12-13H2,(H,25,26)/p-1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2448 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 379.392 g/mol	logS: -3.93872	SlogP: 2.1087	Reactive groups: 0

Topological Properties
Globularity: 0.129669	Sterimol/B1: 2.63374	Sterimol/B2: 3.63641	Sterimol/B3: 4.55681
Sterimol/B4: 13.3915	Sterimol/L: 15.0164

Surface and Volume Properties
Accessible surface: 647.577	Positive charged surface: 389.855	Negative charged surface: 257.722	Volume: 352.25
Hydrophobic surface: 463.602	Hydrophilic surface: 183.975

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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:

MMs00169162
ASINEX-ZINC00798805