MMsINC Database Search


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MMsINC code: MMs02784704

Type: Neutral
Formula: C₂₁H₁₆Cl₂N₂O₃

SMILES:

Clc1cc(ccc1)C(=O)Nc1ccc(NC(=O)COc2ccc(Cl)cc2)cc1

InChI:

InChI=1/C21H16Cl2N2O3/c22-15-4-10-19(11-5-15)28-13-20(26)24-17-6-8-18(9-7-17)25-21(27)14-2-1-3-16(23)12-14/h1-12H,13H2,(H,24,26)(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.255 kcal/mol

Physical Properties
Molecular Weight: 415.276 g/mol	logS: -6.87026	SlogP: 5.2632	Reactive groups: 0

Topological Properties
Globularity: 0.0219984	Sterimol/B1: 2.14562	Sterimol/B2: 3.66023	Sterimol/B3: 4.51808
Sterimol/B4: 5.16523	Sterimol/L: 23.8163

Surface and Volume Properties
Accessible surface: 683.549	Positive charged surface: 310.016	Negative charged surface: 373.533	Volume: 367.75
Hydrophobic surface: 593.649	Hydrophilic surface: 89.9

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.