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CHEMDIV-ZINC05199788

MMsINC code: MMs00995113

Type: Ionized
Formula: C₂₀H₂₁N₂O₄-

SMILES:

O=C(NC(C(C)C)C(=O)[O-])c1ccccc1NC(=O)c1ccc(cc1)C

InChI:

InChI=1/C20H22N2O4/c1-12(2)17(20(25)26)22-19(24)15-6-4-5-7-16(15)21-18(23)14-10-8-13(3)9-11-14/h4-12,17H,1-3H3,(H,21,23)(H,22,24)(H,25,26)/p-1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3389 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 353.398 g/mol	logS: -4.96196	SlogP: 1.75162	Reactive groups: 0

Topological Properties
Globularity: 0.0790681	Sterimol/B1: 3.40875	Sterimol/B2: 3.7012	Sterimol/B3: 4.14065
Sterimol/B4: 9.50071	Sterimol/L: 15.6033

Surface and Volume Properties
Accessible surface: 621.061	Positive charged surface: 349.748	Negative charged surface: 271.313	Volume: 343.75
Hydrophobic surface: 461.539	Hydrophilic surface: 159.522

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs00995112
CHEMDIV-ZINC05199788