MMsINC Database Search


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MMsINC code: MMs01126277

Type: Neutral
Formula: C₂₅H₂₃ClN₂O

SMILES:

Clc1ccccc1C(=O)N(Cc1ccc(cc1)C)CCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C25H23ClN2O/c1-18-10-12-19(13-11-18)17-28(25(29)22-7-2-4-8-23(22)26)15-14-20-16-27-24-9-5-3-6-21(20)24/h2-13,16,27H,14-15,17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.057 kcal/mol

Physical Properties
Molecular Weight: 402.925 g/mol	logS: -6.5204	SlogP: 6.28119	Reactive groups: 0

Topological Properties
Globularity: 0.118285	Sterimol/B1: 2.32808	Sterimol/B2: 3.42996	Sterimol/B3: 5.73208
Sterimol/B4: 9.91821	Sterimol/L: 15.3782

Surface and Volume Properties
Accessible surface: 653.283	Positive charged surface: 350.221	Negative charged surface: 297.86	Volume: 394.75
Hydrophobic surface: 585.95	Hydrophilic surface: 67.333

Pharmacophoric Properties
Hydrogen bond donors: 1	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.