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NCID-ZINC01659565

MMsINC code: MMs02297155

Type: Neutral
Formula: C₂₂H₂₀N₄O₇

SMILES:

OC(=O)c1nc2c(nc1Nc1ccc(cc1)CC(=O)NC(CCC(O)=O)C(O)=O)cccc2

InChI:

InChI=1/C22H20N4O7/c27-17(24-16(21(30)31)9-10-18(28)29)11-12-5-7-13(8-6-12)23-20-19(22(32)33)25-14-3-1-2-4-15(14)26-20/h1-8,16H,9-11H2,(H,23,26)(H,24,27)(H,28,29)(H,30,31)(H,32,33)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.642 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 452.423 g/mol	logS: -3.02095	SlogP: 2.04827	Reactive groups: 0

Topological Properties
Globularity: 0.0320498	Sterimol/B1: 2.75349	Sterimol/B2: 2.91777	Sterimol/B3: 4.37964
Sterimol/B4: 8.66423	Sterimol/L: 20.1342

Surface and Volume Properties
Accessible surface: 731.021	Positive charged surface: 438.294	Negative charged surface: 292.727	Volume: 394.25
Hydrophobic surface: 374.376	Hydrophilic surface: 356.645

Pharmacophoric Properties
Hydrogen bond donors: 8	Hydrogen bond acceptors: 9	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules

MMs02297156
NCID-ZINC01659565