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COMGENEX-ZINC06690354

MMsINC code: MMs01185688

Type: Ionized
Formula: C₂₄H₂₀N₃O₄-

SMILES:

o1cccc1C(=O)NC(Cc1ccccc1)c1nc2cc(ccc2n1C1CC1)C(=O)[O-]

InChI:

InChI=1/C24H21N3O4/c28-23(21-7-4-12-31-21)26-19(13-15-5-2-1-3-6-15)22-25-18-14-16(24(29)30)8-11-20(18)27(22)17-9-10-17/h1-8,11-12,14,17,19H,9-10,13H2,(H,26,28)(H,29,30)/p-1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2169 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 414.441 g/mol	logS: -5.80761	SlogP: 3.23247	Reactive groups: 0

Topological Properties
Globularity: 0.158326	Sterimol/B1: 2.70183	Sterimol/B2: 3.20953	Sterimol/B3: 5.63
Sterimol/B4: 9.23463	Sterimol/L: 16.915

Surface and Volume Properties
Accessible surface: 676.025	Positive charged surface: 351.583	Negative charged surface: 324.442	Volume: 391.125
Hydrophobic surface: 514.714	Hydrophilic surface: 161.311

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:

MMs01185687
COMGENEX-ZINC06690354