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PEPTECH-ZINC04218142

MMsINC code: MMs02616938

Type: Ionized
Formula: C₂₅H₁₉N₂O₄-

SMILES:

O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(Cc1ccccc1C#N)C(=O)[O-]

InChI:

InChI=1/C25H20N2O4/c26-14-17-8-2-1-7-16(17)13-23(24(28)29)27-25(30)31-15-22-20-11-5-3-9-18(20)19-10-4-6-12-21(19)22/h1-12,22-23H,13,15H2,(H,27,30)(H,28,29)/p-1/t23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9828 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 411.437 g/mol	logS: -6.52923	SlogP: 2.75795	Reactive groups: 0

Topological Properties
Globularity: 0.174817	Sterimol/B1: 3.12555	Sterimol/B2: 4.52146	Sterimol/B3: 5.30131
Sterimol/B4: 7.38617	Sterimol/L: 16.13

Surface and Volume Properties
Accessible surface: 637.294	Positive charged surface: 321.811	Negative charged surface: 305.54	Volume: 392.875
Hydrophobic surface: 454.336	Hydrophilic surface: 182.958

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs02616937
PEPTECH-ZINC04218142