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NCID-ZINC01650481

MMsINC code: MMs02290167

Type: Neutral
Formula: C₂₂H₂₃N₃O₆

SMILES:

OC(=O)C(NC(=O)/C(/NC(=O)c1ccccc1)=C/c1ccc(N(C)C)cc1)CC(O)=O

InChI:

InChI=1/C22H23N3O6/c1-25(2)16-10-8-14(9-11-16)12-17(23-20(28)15-6-4-3-5-7-15)21(29)24-18(22(30)31)13-19(26)27/h3-12,18H,13H2,1-2H3,(H,23,28)(H,24,29)(H,26,27)(H,30,31)/b17-12-/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.395 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 425.441 g/mol	logS: -3.84386	SlogP: 1.5676	Reactive groups: 0

Topological Properties
Globularity: 0.0964856	Sterimol/B1: 4.01193	Sterimol/B2: 5.53402	Sterimol/B3: 6.05296
Sterimol/B4: 6.68856	Sterimol/L: 17.114

Surface and Volume Properties
Accessible surface: 689.258	Positive charged surface: 434.822	Negative charged surface: 254.437	Volume: 393
Hydrophobic surface: 473.618	Hydrophilic surface: 215.64

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	Acid groups: 0	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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Ions/Tautomers related molecules

MMs02290168
NCID-ZINC01650481