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VITASM-ZINC04498409

MMsINC code: MMs03952352

Type: Ionized
Formula: C₂₀H₁₆N₃O₅-

SMILES:

O=C/1N(CC(=O)Nc2cc(ccc2)C)C(=O)N\C\1=C/c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C20H17N3O5/c1-12-3-2-4-15(9-12)21-17(24)11-23-18(25)16(22-20(23)28)10-13-5-7-14(8-6-13)19(26)27/h2-10H,11H2,1H3,(H,21,24)(H,22,28)(H,26,27)/p-1/b16-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6717 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 378.364 g/mol	logS: -5.07396	SlogP: 0.88992	Reactive groups: 0

Topological Properties
Globularity: 0.0602803	Sterimol/B1: 2.5015	Sterimol/B2: 4.31865	Sterimol/B3: 5.54503
Sterimol/B4: 8.77837	Sterimol/L: 17.9267

Surface and Volume Properties
Accessible surface: 643.574	Positive charged surface: 341.944	Negative charged surface: 301.63	Volume: 344.625
Hydrophobic surface: 408.89	Hydrophilic surface: 234.684

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs03952351
VITASM-ZINC04498409