MMsINC Database Search


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MMsINC code: MMs00284316

Type: Neutral
Formula: C₂₀H₂₁ClN₂O₂

SMILES:

Clc1cccc(NC(=O)C2CC(=O)N(C2)c2ccc(cc2)CC)c1C

InChI:

InChI=1/C20H21ClN2O2/c1-3-14-7-9-16(10-8-14)23-12-15(11-19(23)24)20(25)22-18-6-4-5-17(21)13(18)2/h4-10,15H,3,11-12H2,1-2H3,(H,22,25)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4635 kcal/mol

Physical Properties
Molecular Weight: 356.853 g/mol	logS: -5.14855	SlogP: 4.20239	Reactive groups: 0

Topological Properties
Globularity: 0.0210077	Sterimol/B1: 2.5533	Sterimol/B2: 3.56617	Sterimol/B3: 4.56278
Sterimol/B4: 4.82597	Sterimol/L: 20.4526

Surface and Volume Properties
Accessible surface: 618.462	Positive charged surface: 351.828	Negative charged surface: 266.634	Volume: 339.875
Hydrophobic surface: 529.863	Hydrophilic surface: 88.599

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.