MMsINC Database Search


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MMsINC code: MMs00658571

Type: Neutral
Formula: C₂₀H₂₁ClN₂O₂

SMILES:

Clc1cccc(NC(=O)C2CC(=O)N(C2)C(C)c2ccccc2)c1C

InChI:

InChI=1/C20H21ClN2O2/c1-13-17(21)9-6-10-18(13)22-20(25)16-11-19(24)23(12-16)14(2)15-7-4-3-5-8-15/h3-10,14,16H,11-12H2,1-2H3,(H,22,25)/t14-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7741 kcal/mol

Physical Properties
Molecular Weight: 356.853 g/mol	logS: -4.43066	SlogP: 4.29212	Reactive groups: 0

Topological Properties
Globularity: 0.0668861	Sterimol/B1: 2.31142	Sterimol/B2: 2.81428	Sterimol/B3: 4.67733
Sterimol/B4: 6.20212	Sterimol/L: 18.2679

Surface and Volume Properties
Accessible surface: 602.04	Positive charged surface: 331.122	Negative charged surface: 270.918	Volume: 340.875
Hydrophobic surface: 528.531	Hydrophilic surface: 73.509

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.