MMsINC Database Search


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MMsINC code: MMs01438229

Type: Neutral
Formula: C₁₉H₂₀ClFN₂O₂

SMILES:

Clc1cccc(F)c1CC(=O)Nc1ccc(cc1)C(=O)N(CC)CC

InChI:

InChI=1/C19H20ClFN2O2/c1-3-23(4-2)19(25)13-8-10-14(11-9-13)22-18(24)12-15-16(20)6-5-7-17(15)21/h5-11H,3-4,12H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.9193 kcal/mol

Physical Properties
Molecular Weight: 362.832 g/mol	logS: -5.14017	SlogP: 4.14227	Reactive groups: 0

Topological Properties
Globularity: 0.0654899	Sterimol/B1: 2.20706	Sterimol/B2: 3.69663	Sterimol/B3: 5.24897
Sterimol/B4: 6.52474	Sterimol/L: 17.4452

Surface and Volume Properties
Accessible surface: 611.003	Positive charged surface: 336.846	Negative charged surface: 274.157	Volume: 333.375
Hydrophobic surface: 507.879	Hydrophilic surface: 103.124

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.