MMsINC Database Search


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MMsINC code: MMs01137458

Type: Neutral
Formula: C₂₃H₂₃ClN₂O

SMILES:

Clc1ccc(cc1)-c1n(c(C)c(c1)C(=O)N1CCCC1)-c1cc(ccc1)C

InChI:

InChI=1/C23H23ClN2O/c1-16-6-5-7-20(14-16)26-17(2)21(23(27)25-12-3-4-13-25)15-22(26)18-8-10-19(24)11-9-18/h5-11,14-15H,3-4,12-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.338 kcal/mol

Physical Properties
Molecular Weight: 378.903 g/mol	logS: -6.05527	SlogP: 5.65054	Reactive groups: 0

Topological Properties
Globularity: 0.0692226	Sterimol/B1: 2.18611	Sterimol/B2: 2.45805	Sterimol/B3: 5.36528
Sterimol/B4: 10.4301	Sterimol/L: 15.8212

Surface and Volume Properties
Accessible surface: 636.431	Positive charged surface: 373.485	Negative charged surface: 262.946	Volume: 370.75
Hydrophobic surface: 599.082	Hydrophilic surface: 37.349

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.