MMsINC Database Search


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MMsINC code: MMs00901423

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.7065 kcal/mol

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

Topological Properties
Globularity: 0.0576653	Sterimol/B1: 3.05089	Sterimol/B2: 3.65544	Sterimol/B3: 3.98996
Sterimol/B4: 7.31896	Sterimol/L: 18.784

Surface and Volume Properties
Accessible surface: 642.082	Positive charged surface: 342.9	Negative charged surface: 299.182	Volume: 345.5
Hydrophobic surface: 571.679	Hydrophilic surface: 70.403

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.