MMsINC Database Search


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MMsINC code: MMs00684399

Type: Neutral
Formula: C₂₂H₁₇ClN₂O₃

SMILES:

Clc1cc(ccc1OCC)C(=O)Nc1cc(ccc1)-c1oc2c(n1)cccc2

InChI:

InChI=1/C22H17ClN2O3/c1-2-27-19-11-10-14(13-17(19)23)21(26)24-16-7-5-6-15(12-16)22-25-18-8-3-4-9-20(18)28-22/h3-13H,2H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.9195 kcal/mol

Physical Properties
Molecular Weight: 392.842 g/mol	logS: -7.78242	SlogP: 5.7992	Reactive groups: 0

Topological Properties
Globularity: 0.0111267	Sterimol/B1: 2.95673	Sterimol/B2: 3.47631	Sterimol/B3: 4.16088
Sterimol/B4: 8.12149	Sterimol/L: 20.5116

Surface and Volume Properties
Accessible surface: 676.418	Positive charged surface: 364.968	Negative charged surface: 311.45	Volume: 357.625
Hydrophobic surface: 574.065	Hydrophilic surface: 102.353

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.