MMsINC Database Search


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MMsINC code: MMs00200954

Type: Neutral
Formula: C₂₂H₂₃ClN₂O₂

SMILES:

Clc1cc(C(NC(=O)CC)c2ccc(cc2)C(C)C)c(O)c2ncccc12

InChI:

InChI=1/C22H23ClN2O2/c1-4-19(26)25-20(15-9-7-14(8-10-15)13(2)3)17-12-18(23)16-6-5-11-24-21(16)22(17)27/h5-13,20,27H,4H2,1-3H3,(H,25,26)/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2733 kcal/mol

Physical Properties
Molecular Weight: 382.891 g/mol	logS: -5.97328	SlogP: 5.4283	Reactive groups: 0

Topological Properties
Globularity: 0.151911	Sterimol/B1: 2.42637	Sterimol/B2: 4.10726	Sterimol/B3: 5.46767
Sterimol/B4: 11.6026	Sterimol/L: 14.6806

Surface and Volume Properties
Accessible surface: 659.179	Positive charged surface: 401.783	Negative charged surface: 251.977	Volume: 368.875
Hydrophobic surface: 516.031	Hydrophilic surface: 143.148

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.