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PEPTECH-ZINC04241939

MMsINC code: MMs02617524

Type: Ionized
Formula: C₂₅H₂₁N₂O₅-

SMILES:

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

InChI:

InChI=1/C25H22N2O5/c26-23(28)16-8-2-1-7-15(16)13-22(24(29)30)27-25(31)32-14-21-19-11-5-3-9-17(19)18-10-4-6-12-20(18)21/h1-12,21-22H,13-14H2,(H2,26,28)(H,27,31)(H,29,30)/p-1/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4263 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 429.452 g/mol	logS: -6.43042	SlogP: 1.98517	Reactive groups: 0

Topological Properties
Globularity: 0.182064	Sterimol/B1: 3.19617	Sterimol/B2: 4.42893	Sterimol/B3: 6.04477
Sterimol/B4: 7.88136	Sterimol/L: 15.9822

Surface and Volume Properties
Accessible surface: 644.131	Positive charged surface: 337.905	Negative charged surface: 296.042	Volume: 400.5
Hydrophobic surface: 451.801	Hydrophilic surface: 192.33

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02617523
PEPTECH-ZINC04241939