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NCID-ZINC05395510

MMsINC code: MMs02458768

Type: Neutral
Formula: C₂₆H₂₅N₃O₅

SMILES:

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

InChI:

InChI=1/C26H25N3O5/c30-23(18-10-4-1-5-11-18)27-17-21(28-24(31)19-12-6-2-7-13-19)16-22(26(33)34)29-25(32)20-14-8-3-9-15-20/h1-15,21-22H,16-17H2,(H,27,30)(H,28,31)(H,29,32)(H,33,34)/t21-,22+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.523 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 459.502 g/mol	logS: -5.60956	SlogP: 2.4883	Reactive groups: 0

Topological Properties
Globularity: 0.142436	Sterimol/B1: 3.01925	Sterimol/B2: 4.44492	Sterimol/B3: 6.35616
Sterimol/B4: 9.15524	Sterimol/L: 17.1809

Surface and Volume Properties
Accessible surface: 693.8	Positive charged surface: 383.659	Negative charged surface: 310.141	Volume: 430.75
Hydrophobic surface: 526.882	Hydrophilic surface: 166.918

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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

MMs02458769
NCID-ZINC05395510