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NCID-ZINC05809864

MMsINC code: MMs02499610

Type: Ionized
Formula: C₂₂H₂₀N₅O₅-

SMILES:

O(C)c1ccc(NC(=O)CC(=O)n2nc(C)c(N=Nc3ccccc3C(=O)[O-])c2C)cc1

InChI:

InChI=1/C22H21N5O5/c1-13-21(25-24-18-7-5-4-6-17(18)22(30)31)14(2)27(26-13)20(29)12-19(28)23-15-8-10-16(32-3)11-9-15/h4-11H,12H2,1-3H3,(H,23,28)(H,30,31)/p-1/b25-24+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0041 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 434.432 g/mol	logS: -4.7804	SlogP: 2.95644	Reactive groups: 0

Topological Properties
Globularity: 0.0289812	Sterimol/B1: 2.15542	Sterimol/B2: 2.72798	Sterimol/B3: 4.84918
Sterimol/B4: 7.66978	Sterimol/L: 23.519

Surface and Volume Properties
Accessible surface: 719.772	Positive charged surface: 409.647	Negative charged surface: 310.125	Volume: 400
Hydrophobic surface: 564.645	Hydrophilic surface: 155.127

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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: 1

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Parent related molecule:

MMs02499609
NCID-ZINC05809864