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ASINEX-ZINC04755558

MMsINC code: MMs00369417

Type: Ionized
Formula: C₂₀H₂₁ClN₃O₃+

SMILES:

Clc1ccc(cc1)/C(/O)=C/1\C(N(CC[NH+](C)C)C(=O)C\1=O)c1ccncc1

InChI:

InChI=1/C20H20ClN3O3/c1-23(2)11-12-24-17(13-7-9-22-10-8-13)16(19(26)20(24)27)18(25)14-3-5-15(21)6-4-14/h3-10,17,25H,11-12H2,1-2H3/p+1/b18-16+/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3035 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 386.859 g/mol	logS: -3.21225	SlogP: 1.3967	Reactive groups: 1

Topological Properties
Globularity: 0.120687	Sterimol/B1: 2.55713	Sterimol/B2: 2.69107	Sterimol/B3: 5.29364
Sterimol/B4: 8.44361	Sterimol/L: 17.7124

Surface and Volume Properties
Accessible surface: 646.241	Positive charged surface: 432.386	Negative charged surface: 213.855	Volume: 364
Hydrophobic surface: 472.957	Hydrophilic surface: 173.284

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs00369410
ASINEX-ZINC04755558