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CHEMBRIDGE-ZINC01210702

MMsINC code: MMs00688418

Type: Neutral
Formula: C₂₀H₂₂N₂O₄

SMILES:

OC(=O)C(NC(=O)c1ccccc1NC(=O)c1ccccc1)C(CC)C

InChI:

InChI=1/C20H22N2O4/c1-3-13(2)17(20(25)26)22-19(24)15-11-7-8-12-16(15)21-18(23)14-9-5-4-6-10-14/h4-13,17H,3H2,1-2H3,(H,21,23)(H,22,24)(H,25,26)/t13-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.74 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 354.406 g/mol	logS: -4.74281	SlogP: 3.168	Reactive groups: 0

Topological Properties
Globularity: 0.0566489	Sterimol/B1: 2.48101	Sterimol/B2: 4.09448	Sterimol/B3: 5.08523
Sterimol/B4: 8.30889	Sterimol/L: 16.6468

Surface and Volume Properties
Accessible surface: 611.977	Positive charged surface: 361.026	Negative charged surface: 250.952	Volume: 341.5
Hydrophobic surface: 451.815	Hydrophilic surface: 160.162

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00688419
CHEMBRIDGE-ZINC01210702