MMsINC Database Search


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MMsINC code: MMs00232375

Type: Neutral
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)=96.3746 kcal/mol

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

Topological Properties
Globularity: 0.233073	Sterimol/B1: 3.18894	Sterimol/B2: 5.92674	Sterimol/B3: 5.94586
Sterimol/B4: 6.8515	Sterimol/L: 15.1308

Surface and Volume Properties
Accessible surface: 636.309	Positive charged surface: 418.972	Negative charged surface: 212.979	Volume: 363.625
Hydrophobic surface: 569.019	Hydrophilic surface: 67.29

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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Ions/Tautomers related molecules

MMs00232378 ASINEX-ZINC01223590	MMs00232379 ASINEX-ZINC01223590	MMs00232376 ASINEX-ZINC01223590
MMs00232377 ASINEX-ZINC01223590