MMsINC Database Search


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MMsINC code: MMs00232377

Type: Tautomer
Formula: C₂₁H₂₁ClN₂O₄

SMILES:

Clc1nc2c(cc1C1C(C(OC)=O)C(=NC(C)=C1C(OC)=O)C)cccc2C

InChI:

InChI=1/C21H21ClN2O4/c1-10-7-6-8-13-9-14(19(22)24-18(10)13)17-15(20(25)27-4)11(2)23-12(3)16(17)21(26)28-5/h6-9,15,17H,1-5H3/t15-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.473 kcal/mol

Physical Properties
Molecular Weight: 400.862 g/mol	logS: -4.83249	SlogP: 3.99092	Reactive groups: 0

Topological Properties
Globularity: 0.368567	Sterimol/B1: 3.50857	Sterimol/B2: 4.11899	Sterimol/B3: 5.73125
Sterimol/B4: 9.05146	Sterimol/L: 13.2053

Surface and Volume Properties
Accessible surface: 623.82	Positive charged surface: 420.971	Negative charged surface: 199.345	Volume: 360.75
Hydrophobic surface: 563.091	Hydrophilic surface: 60.729

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	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:

MMs00232375
ASINEX-ZINC01223590