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IFLAB-ZINC01792767

MMsINC code: MMs01986608

Type: Ionized
Formula: C₂₅H₂₁N₂O₄-

SMILES:

O(CC(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)[O-])c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C25H22N2O4/c28-24(16-31-20-12-10-18(11-13-20)17-6-2-1-3-7-17)27-23(25(29)30)14-19-15-26-22-9-5-4-8-21(19)22/h1-13,15,23,26H,14,16H2,(H,27,28)(H,29,30)/p-1/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.9997 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 413.453 g/mol	logS: -6.40977	SlogP: 2.69107	Reactive groups: 0

Topological Properties
Globularity: 0.0460064	Sterimol/B1: 3.79228	Sterimol/B2: 3.85021	Sterimol/B3: 5.10207
Sterimol/B4: 6.79442	Sterimol/L: 20.8773

Surface and Volume Properties
Accessible surface: 720.016	Positive charged surface: 390.094	Negative charged surface: 322.482	Volume: 398.375
Hydrophobic surface: 558.395	Hydrophilic surface: 161.621

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:

MMs01986607
IFLAB-ZINC01792767