MMsINC Database Search


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MMsINC code: MMs01152967

Type: Neutral
Formula: C₂₄H₂₇ClN₂O

SMILES:

Clc1ccc(cc1)-c1n(c(C)c(c1)C(=O)NC(C(C)C)C)-c1ccccc1C

InChI:

InChI=1/C24H27ClN2O/c1-15(2)17(4)26-24(28)21-14-23(19-10-12-20(25)13-11-19)27(18(21)5)22-9-7-6-8-16(22)3/h6-15,17H,1-5H3,(H,26,28)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.558 kcal/mol

Physical Properties
Molecular Weight: 394.946 g/mol	logS: -6.35339	SlogP: 6.18884	Reactive groups: 0

Topological Properties
Globularity: 0.0786199	Sterimol/B1: 2.22516	Sterimol/B2: 3.83463	Sterimol/B3: 6.21324
Sterimol/B4: 8.56756	Sterimol/L: 16.8619

Surface and Volume Properties
Accessible surface: 665.018	Positive charged surface: 369.047	Negative charged surface: 295.971	Volume: 399.125
Hydrophobic surface: 580.639	Hydrophilic surface: 84.379

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