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OTAVA-ZINC05510819

MMsINC code: MMs02598934

Type: Ionized
Formula: C₂₁H₁₇N₃O₅-2

SMILES:

O1CCN(CC1)c1ccc(Nc2c3cc(ccc3ncc2C(=O)[O-])C(=O)[O-])cc1

InChI:

InChI=1/C21H19N3O5/c25-20(26)13-1-6-18-16(11-13)19(17(12-22-18)21(27)28)23-14-2-4-15(5-3-14)24-7-9-29-10-8-24/h1-6,11-12H,7-10H2,(H,22,23)(H,25,26)(H,27,28)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.046 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 391.383 g/mol	logS: -4.27233	SlogP: 0.542	Reactive groups: 0

Topological Properties
Globularity: 0.0738867	Sterimol/B1: 2.45398	Sterimol/B2: 4.80876	Sterimol/B3: 5.06547
Sterimol/B4: 8.27223	Sterimol/L: 15.8928

Surface and Volume Properties
Accessible surface: 612.164	Positive charged surface: 367.344	Negative charged surface: 241.661	Volume: 352
Hydrophobic surface: 400.302	Hydrophilic surface: 211.862

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 4	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:

MMs02598933
OTAVA-ZINC05510819