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NCID-ZINC01652501

MMsINC code: MMs02291716

Type: Ionized
Formula: C₂₀H₂₀N₃O₄-

SMILES:

O=C(N\C(=C/c1ccc(N(C)C)cc1)\C(=O)NCC(=O)[O-])c1ccccc1

InChI:

InChI=1/C20H21N3O4/c1-23(2)16-10-8-14(9-11-16)12-17(20(27)21-13-18(24)25)22-19(26)15-6-4-3-5-7-15/h3-12H,13H2,1-2H3,(H,21,27)(H,22,26)(H,24,25)/p-1/b17-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.845 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 366.397 g/mol	logS: -4.22655	SlogP: 0.3896	Reactive groups: 0

Topological Properties
Globularity: 0.0923937	Sterimol/B1: 2.41531	Sterimol/B2: 5.11441	Sterimol/B3: 7.43753
Sterimol/B4: 7.55002	Sterimol/L: 15.9852

Surface and Volume Properties
Accessible surface: 664.409	Positive charged surface: 409.347	Negative charged surface: 255.063	Volume: 353
Hydrophobic surface: 507.002	Hydrophilic surface: 157.407

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

MMs02291715
NCID-ZINC01652501