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ASINEX-ZINC00794629

MMsINC code: MMs00166400

Type: Ionized
Formula: C₂₀H₂₅N₂O₄-

SMILES:

O=C(N1CCCCC1)c1ccc(NC(=O)C2CCCCC2C(=O)[O-])cc1

InChI:

InChI=1/C20H26N2O4/c23-18(16-6-2-3-7-17(16)20(25)26)21-15-10-8-14(9-11-15)19(24)22-12-4-1-5-13-22/h8-11,16-17H,1-7,12-13H2,(H,21,23)(H,25,26)/p-1/t16-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.5746 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 357.43 g/mol	logS: -3.73333	SlogP: 1.8075	Reactive groups: 0

Topological Properties
Globularity: 0.0683794	Sterimol/B1: 3.94627	Sterimol/B2: 3.96513	Sterimol/B3: 4.61433
Sterimol/B4: 5.20184	Sterimol/L: 16.9497

Surface and Volume Properties
Accessible surface: 619.178	Positive charged surface: 419.059	Negative charged surface: 200.119	Volume: 349.25
Hydrophobic surface: 489.11	Hydrophilic surface: 130.068

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs00166399
ASINEX-ZINC00794629