MMsINC Database Search


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MMsINC code: MMs00901422

Type: Neutral
Formula: C₂₀H₂₀ClFN₂O₂

SMILES:

Clc1ccc(cc1)CCNC(=O)C1N(Cc2ccc(F)cc2)C(=O)CC1

InChI:

InChI=1/C20H20ClFN2O2/c21-16-5-1-14(2-6-16)11-12-23-20(26)18-9-10-19(25)24(18)13-15-3-7-17(22)8-4-15/h1-8,18H,9-13H2,(H,23,26)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.494 kcal/mol

Physical Properties
Molecular Weight: 374.843 g/mol	logS: -4.68876	SlogP: 3.59537	Reactive groups: 0

Topological Properties
Globularity: 0.0537538	Sterimol/B1: 3.44331	Sterimol/B2: 4.06446	Sterimol/B3: 4.40618
Sterimol/B4: 5.3758	Sterimol/L: 19.9348

Surface and Volume Properties
Accessible surface: 641.168	Positive charged surface: 339.26	Negative charged surface: 301.908	Volume: 346.875
Hydrophobic surface: 568.832	Hydrophilic surface: 72.336

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.