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ASINEX-ZINC00794626

MMsINC code: MMs00166394

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+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.9924 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: 0.0570967	Sterimol/B1: 2.51867	Sterimol/B2: 3.4985	Sterimol/B3: 5.16401
Sterimol/B4: 6.00711	Sterimol/L: 18.1282

Surface and Volume Properties
Accessible surface: 619.387	Positive charged surface: 424.322	Negative charged surface: 195.065	Volume: 349.125
Hydrophobic surface: 491.444	Hydrophilic surface: 127.943

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

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Parent related molecule:

MMs00166393
ASINEX-ZINC00794626