MMsINC Database Search


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MMsINC code: MMs00175226

Type: Neutral
Formula: C₂₁H₁₅ClN₂O₄

SMILES:

Clc1ccc(NC(=O)CN2c3c4c(cccc4ccc3)C2=O)cc1C(OC)=O

InChI:

InChI=1/C21H15ClN2O4/c1-28-21(27)15-10-13(8-9-16(15)22)23-18(25)11-24-17-7-3-5-12-4-2-6-14(19(12)17)20(24)26/h2-10H,11H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.876 kcal/mol

Physical Properties
Molecular Weight: 394.814 g/mol	logS: -6.59371	SlogP: 3.8787	Reactive groups: 0

Topological Properties
Globularity: 0.101766	Sterimol/B1: 2.1191	Sterimol/B2: 3.65447	Sterimol/B3: 4.90298
Sterimol/B4: 8.98283	Sterimol/L: 16.4393

Surface and Volume Properties
Accessible surface: 629.612	Positive charged surface: 354.003	Negative charged surface: 266.298	Volume: 347
Hydrophobic surface: 516.11	Hydrophilic surface: 113.502

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.