MMsINC Database Search


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MMsINC code: MMs01149486

Type: Neutral
Formula: C₂₃H₂₄ClFN₂O

SMILES:

Clc1ccc(cc1)-c1n(c(C)c(c1)C(=O)NCCCCC)-c1cc(F)ccc1

InChI:

InChI=1/C23H24ClFN2O/c1-3-4-5-13-26-23(28)21-15-22(17-9-11-18(24)12-10-17)27(16(21)2)20-8-6-7-19(25)14-20/h6-12,14-15H,3-5,13H2,1-2H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6176 kcal/mol

Physical Properties
Molecular Weight: 398.909 g/mol	logS: -6.98936	SlogP: 6.16522	Reactive groups: 0

Topological Properties
Globularity: 0.0280128	Sterimol/B1: 3.29434	Sterimol/B2: 3.81136	Sterimol/B3: 5.41695
Sterimol/B4: 7.12116	Sterimol/L: 19.5253

Surface and Volume Properties
Accessible surface: 688.212	Positive charged surface: 389.679	Negative charged surface: 298.534	Volume: 387.75
Hydrophobic surface: 619.556	Hydrophilic surface: 68.656

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.