MMsINC Database Search


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MMsINC code: MMs01646605

Type: Neutral
Formula: C₁₉H₁₉Cl₂FN₂O₂

SMILES:

Clc1cc(Cl)ccc1NC(=O)CN(C(=O)Cc1ccccc1F)CCC

InChI:

InChI=1/C19H19Cl2FN2O2/c1-2-9-24(19(26)10-13-5-3-4-6-16(13)22)12-18(25)23-17-8-7-14(20)11-15(17)21/h3-8,11H,2,9-10,12H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2258 kcal/mol

Physical Properties
Molecular Weight: 397.277 g/mol	logS: -5.77546	SlogP: 4.55227	Reactive groups: 0

Topological Properties
Globularity: 0.0915966	Sterimol/B1: 2.30963	Sterimol/B2: 2.50496	Sterimol/B3: 4.98717
Sterimol/B4: 10.0617	Sterimol/L: 16.8397

Surface and Volume Properties
Accessible surface: 653.488	Positive charged surface: 322.483	Negative charged surface: 331.005	Volume: 354
Hydrophobic surface: 579.022	Hydrophilic surface: 74.466

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

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.