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CHEMBLOCK-ZINC04751823

MMsINC code: MMs00576963

Type: Ionized
Formula: C₂₄H₂₂N₃O₄-

SMILES:

O=C1NC(N(c2nc(cc(c12)COC)C)Cc1ccccc1)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C24H23N3O4/c1-15-12-17(14-31-2)20-22(25-15)27(13-16-8-4-3-5-9-16)21(26-23(20)28)18-10-6-7-11-19(18)24(29)30/h3-12,21H,13-14H2,1-2H3,(H,26,28)(H,29,30)/p-1/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.2793 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 416.457 g/mol	logS: -4.73635	SlogP: 2.97702	Reactive groups: 0

Topological Properties
Globularity: 0.173133	Sterimol/B1: 2.03571	Sterimol/B2: 4.50126	Sterimol/B3: 4.71428
Sterimol/B4: 10.1125	Sterimol/L: 15.7867

Surface and Volume Properties
Accessible surface: 646.222	Positive charged surface: 414.695	Negative charged surface: 231.527	Volume: 395.375
Hydrophobic surface: 513.935	Hydrophilic surface: 132.287

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs00576962
CHEMBLOCK-ZINC04751823