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CHEMBRIDGE-ZINC02983226

MMsINC code: MMs00745004

Type: Ionized
Formula: C₂₁H₂₁N₂O₄-

SMILES:

O=C(NC(Cc1ccccc1)C(=O)N1CCCC1C(=O)[O-])c1ccccc1

InChI:

InChI=1/C21H22N2O4/c24-19(16-10-5-2-6-11-16)22-17(14-15-8-3-1-4-9-15)20(25)23-13-7-12-18(23)21(26)27/h1-6,8-11,17-18H,7,12-14H2,(H,22,24)(H,26,27)/p-1/t17-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.1929 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 365.409 g/mol	logS: -4.23563	SlogP: 0.76857	Reactive groups: 0

Topological Properties
Globularity: 0.150746	Sterimol/B1: 2.28254	Sterimol/B2: 4.12612	Sterimol/B3: 4.27472
Sterimol/B4: 9.10836	Sterimol/L: 15.3025

Surface and Volume Properties
Accessible surface: 609.857	Positive charged surface: 346.232	Negative charged surface: 263.625	Volume: 353.875
Hydrophobic surface: 484.919	Hydrophilic surface: 124.938

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

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:

MMs00745003
CHEMBRIDGE-ZINC02983226