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CHEMSTAR-ZINC04044752

MMsINC code: MMs01089235

Type: Ionized
Formula: C₂₆H₂₁N₄O₄-

SMILES:

Oc1c2c(cccc2)c(N=Nc2ccccc2)cc1C(=O)Nc1cc(ccc1N(C)C)C(=O)[O-]

InChI:

InChI=1/C26H22N4O4/c1-30(2)23-13-12-16(26(33)34)14-22(23)27-25(32)20-15-21(29-28-17-8-4-3-5-9-17)18-10-6-7-11-19(18)24(20)31/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)=117.154 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: 0.0400473	Sterimol/B1: 2.71527	Sterimol/B2: 3.17102	Sterimol/B3: 4.4611
Sterimol/B4: 10.4957	Sterimol/L: 18.7851

Surface and Volume Properties
Accessible surface: 718.884	Positive charged surface: 393.56	Negative charged surface: 315.917	Volume: 425.375
Hydrophobic surface: 577.819	Hydrophilic surface: 141.065

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:

MMs01089234
CHEMSTAR-ZINC04044752