MMsINC Database Search


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MMsINC code: MMs01063498

Type: Neutral
Formula: C₁₉H₁₈ClN₃O₄

SMILES:

Clc1ccc(N2C(O)(c3c(NC2=O)cccc3)C(=O)N2CCOCC2)cc1

InChI:

InChI=1/C19H18ClN3O4/c20-13-5-7-14(8-6-13)23-18(25)21-16-4-2-1-3-15(16)19(23,26)17(24)22-9-11-27-12-10-22/h1-8,26H,9-12H2,(H,21,25)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.189 kcal/mol

Physical Properties
Molecular Weight: 387.823 g/mol	logS: -4.21423	SlogP: 2.7075	Reactive groups: 0

Topological Properties
Globularity: 0.231922	Sterimol/B1: 2.70692	Sterimol/B2: 2.76919	Sterimol/B3: 5.48672
Sterimol/B4: 7.59553	Sterimol/L: 15.2542

Surface and Volume Properties
Accessible surface: 554.085	Positive charged surface: 312.265	Negative charged surface: 241.82	Volume: 337
Hydrophobic surface: 440.057	Hydrophilic surface: 114.028

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

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Ions/Tautomers related molecules: no related molecules available.