MMsINC Database Search


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MMsINC code: MMs00778449

Type: Neutral
Formula: C₂₄H₂₃ClN₂O

SMILES:

Clc1cc(C)c(NC(=O)c2ccc(cc2)CN2CCc3c(C2)cccc3)cc1

InChI:

InChI=1/C24H23ClN2O/c1-17-14-22(25)10-11-23(17)26-24(28)20-8-6-18(7-9-20)15-27-13-12-19-4-2-3-5-21(19)16-27/h2-11,14H,12-13,15-16H2,1H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.324 kcal/mol

Physical Properties
Molecular Weight: 390.914 g/mol	logS: -6.07285	SlogP: 5.99179	Reactive groups: 0

Topological Properties
Globularity: 0.0464585	Sterimol/B1: 2.81429	Sterimol/B2: 3.48214	Sterimol/B3: 4.10597
Sterimol/B4: 7.0917	Sterimol/L: 20.0427

Surface and Volume Properties
Accessible surface: 674.35	Positive charged surface: 378.587	Negative charged surface: 295.763	Volume: 382
Hydrophobic surface: 635.895	Hydrophilic surface: 38.455

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs00778450
CHEMBRIDGE-ZINC04702184