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CHEMSTAR-ZINC04044765

MMsINC code: MMs01089247

Type: Ionized
Formula: C₂₆H₂₁N₄O₄-

SMILES:

Oc1c2c(cccc2)c(N=Nc2ccc(cc2)C(=O)[O-])cc1C(=O)Nc1ccccc1N(C)C

InChI:

InChI=1/C26H22N4O4/c1-30(2)23-10-6-5-9-21(23)27-25(32)20-15-22(18-7-3-4-8-19(18)24(20)31)29-28-17-13-11-16(12-14-17)26(33)34/h3-15,31H,1-2H3,(H,27,32)(H,33,34)/p-1/b29-28+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.642 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 453.478 g/mol	logS: -6.92086	SlogP: 4.6426	Reactive groups: 0

Topological Properties
Globularity: 0.0509889	Sterimol/B1: 3.43854	Sterimol/B2: 4.00626	Sterimol/B3: 4.17753
Sterimol/B4: 11.2088	Sterimol/L: 18.6304

Surface and Volume Properties
Accessible surface: 724.296	Positive charged surface: 393.433	Negative charged surface: 320.384	Volume: 424.875
Hydrophobic surface: 582.569	Hydrophilic surface: 141.727

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 2	Basic groups: 0
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: 0

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Parent related molecule:

MMs01089246
CHEMSTAR-ZINC04044765