MMsINC Database Search


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MMsINC code: MMs00155920

Type: Neutral
Formula: C₂₁H₁₉ClFN₃O₂

SMILES:

Clc1ccccc1-c1noc(C)c1C(=O)N1CCN(CC1)c1ccc(F)cc1

InChI:

InChI=1/C21H19ClFN3O2/c1-14-19(20(24-28-14)17-4-2-3-5-18(17)22)21(27)26-12-10-25(11-13-26)16-8-6-15(23)7-9-16/h2-9H,10-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=156.016 kcal/mol

Physical Properties
Molecular Weight: 399.853 g/mol	logS: -5.6798	SlogP: 4.40492	Reactive groups: 0

Topological Properties
Globularity: 0.205058	Sterimol/B1: 2.06072	Sterimol/B2: 4.48661	Sterimol/B3: 4.62979
Sterimol/B4: 9.47485	Sterimol/L: 15.2045

Surface and Volume Properties
Accessible surface: 613.827	Positive charged surface: 314.147	Negative charged surface: 299.68	Volume: 359.625
Hydrophobic surface: 564.438	Hydrophilic surface: 49.389

Pharmacophoric Properties
Hydrogen bond donors: 0	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.