MMsINC Database Search


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MMsINC code: MMs00232376

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,2H2,1,3-5H3/t15-,16-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.339 kcal/mol

Physical Properties
Molecular Weight: 400.862 g/mol	logS: -4.56243	SlogP: 3.84682	Reactive groups: 1

Topological Properties
Globularity: 0.221353	Sterimol/B1: 3.76901	Sterimol/B2: 4.84294	Sterimol/B3: 5.65726
Sterimol/B4: 7.15135	Sterimol/L: 14.5299

Surface and Volume Properties
Accessible surface: 622.879	Positive charged surface: 386.139	Negative charged surface: 232.601	Volume: 365.625
Hydrophobic surface: 520.574	Hydrophilic surface: 102.305

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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