MMsINC Database Search


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MMsINC code: MMs01138025

Type: Neutral
Formula: C₂₁H₂₀ClFN₂O

SMILES:

Clc1ccc(cc1)-c1n(c(C)c(c1)C(=O)NCCC)-c1ccc(F)cc1

InChI:

InChI=1/C21H20ClFN2O/c1-3-12-24-21(26)19-13-20(15-4-6-16(22)7-5-15)25(14(19)2)18-10-8-17(23)9-11-18/h4-11,13H,3,12H2,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5241 kcal/mol

Physical Properties
Molecular Weight: 370.855 g/mol	logS: -5.95892	SlogP: 5.38502	Reactive groups: 0

Topological Properties
Globularity: 0.0399389	Sterimol/B1: 3.2655	Sterimol/B2: 3.63478	Sterimol/B3: 5.28893
Sterimol/B4: 6.9206	Sterimol/L: 17.1337

Surface and Volume Properties
Accessible surface: 627.616	Positive charged surface: 335.604	Negative charged surface: 292.013	Volume: 351.625
Hydrophobic surface: 557.636	Hydrophilic surface: 69.98

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.