MMsINC Database Search


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MMsINC code: MMs00661271

Type: Neutral
Formula: C₂₃H₁₉ClN₂O₃

SMILES:

Clc1cc2c(N(CCc3ccccc3)C(=O)C2(O)CC(=O)c2ncccc2)cc1

InChI:

InChI=1/C23H19ClN2O3/c24-17-9-10-20-18(14-17)23(29,15-21(27)19-8-4-5-12-25-19)22(28)26(20)13-11-16-6-2-1-3-7-16/h1-10,12,14,29H,11,13,15H2/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.813 kcal/mol

Physical Properties
Molecular Weight: 406.869 g/mol	logS: -4.84045	SlogP: 4.09637	Reactive groups: 0

Topological Properties
Globularity: 0.0870866	Sterimol/B1: 3.12048	Sterimol/B2: 3.94496	Sterimol/B3: 4.46114
Sterimol/B4: 10.8555	Sterimol/L: 16.9154

Surface and Volume Properties
Accessible surface: 661.875	Positive charged surface: 351.286	Negative charged surface: 310.589	Volume: 376
Hydrophobic surface: 578.47	Hydrophilic surface: 83.405

Pharmacophoric Properties
Hydrogen bond donors: 1	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.