MMsINC Database Search


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MMsINC code: MMs00908419

Type: Neutral
Formula: C₂₃H₁₉ClN₂O

SMILES:

Clc1cc(ccc1)CN1c2c(cccc2)C(=NC(C)C1=O)c1ccccc1

InChI:

InChI=1/C23H19ClN2O/c1-16-23(27)26(15-17-8-7-11-19(24)14-17)21-13-6-5-12-20(21)22(25-16)18-9-3-2-4-10-18/h2-14,16H,15H2,1H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.037 kcal/mol

Physical Properties
Molecular Weight: 374.871 g/mol	logS: -6.6268	SlogP: 5.3791	Reactive groups: 0

Topological Properties
Globularity: 0.611362	Sterimol/B1: 2.21861	Sterimol/B2: 2.81083	Sterimol/B3: 8.77166
Sterimol/B4: 9.23814	Sterimol/L: 12.0714

Surface and Volume Properties
Accessible surface: 602.124	Positive charged surface: 321.919	Negative charged surface: 280.205	Volume: 358.5
Hydrophobic surface: 550.68	Hydrophilic surface: 51.444

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.