MMsINC Database Search


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MMsINC code: MMs01900039

Type: Neutral
Formula: C₁₉H₁₉ClN₂O₂

SMILES:

Clc1cc(ccc1)CNC1CC(=O)N(C1=O)c1ccc(cc1)CC

InChI:

InChI=1/C19H19ClN2O2/c1-2-13-6-8-16(9-7-13)22-18(23)11-17(19(22)24)21-12-14-4-3-5-15(20)10-14/h3-10,17,21H,2,11-12H2,1H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.8016 kcal/mol

Physical Properties
Molecular Weight: 342.826 g/mol	logS: -5.15732	SlogP: 3.59047	Reactive groups: 0

Topological Properties
Globularity: 0.0397568	Sterimol/B1: 2.33528	Sterimol/B2: 4.29257	Sterimol/B3: 4.41157
Sterimol/B4: 7.11676	Sterimol/L: 17.8412

Surface and Volume Properties
Accessible surface: 611.794	Positive charged surface: 327.418	Negative charged surface: 284.376	Volume: 326.375
Hydrophobic surface: 506.158	Hydrophilic surface: 105.636

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

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Ions/Tautomers related molecules: no related molecules available.