MMsINC Database Search


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MMsINC code: MMs00435555

Type: Neutral
Formula: C₂₃H₁₇ClN₂O₃

SMILES:

Clc1ccc(cc1)C1N(Cc2cccnc2)C(=O)C(=O)C1C(=O)c1ccccc1

InChI:

InChI=1/C23H17ClN2O3/c24-18-10-8-16(9-11-18)20-19(21(27)17-6-2-1-3-7-17)22(28)23(29)26(20)14-15-5-4-12-25-13-15/h1-13,19-20H,14H2/t19-,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.7845 kcal/mol

Physical Properties
Molecular Weight: 404.853 g/mol	logS: -5.00499	SlogP: 4.2486	Reactive groups: 0

Topological Properties
Globularity: 0.218008	Sterimol/B1: 2.91087	Sterimol/B2: 3.88567	Sterimol/B3: 6.19288
Sterimol/B4: 8.03446	Sterimol/L: 15.6612

Surface and Volume Properties
Accessible surface: 603.456	Positive charged surface: 317.465	Negative charged surface: 285.99	Volume: 367.5
Hydrophobic surface: 490.207	Hydrophilic surface: 113.249

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: no related molecules available.