MMsINC Database Search


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MMsINC code: MMs00667471

Type: Neutral
Formula: C₂₂H₁₇ClN₂O₃

SMILES:

Clc1cc2c(N(Cc3ccccc3)C(=O)C2(O)CC(=O)c2ccncc2)cc1

InChI:

InChI=1/C22H17ClN2O3/c23-17-6-7-19-18(12-17)22(28,13-20(26)16-8-10-24-11-9-16)21(27)25(19)14-15-4-2-1-3-5-15/h1-12,28H,13-14H2/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.4359 kcal/mol

Physical Properties
Molecular Weight: 392.842 g/mol	logS: -4.62606	SlogP: 4.3203	Reactive groups: 0

Topological Properties
Globularity: 0.0696933	Sterimol/B1: 3.19279	Sterimol/B2: 3.26603	Sterimol/B3: 4.49376
Sterimol/B4: 9.83958	Sterimol/L: 16.5196

Surface and Volume Properties
Accessible surface: 618.288	Positive charged surface: 335.788	Negative charged surface: 282.5	Volume: 354.625
Hydrophobic surface: 528.77	Hydrophilic surface: 89.518

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.