MMsINC Database Search


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MMsINC code: MMs02984312

Type: Neutral
Formula: C₂₀H₂₈ClFN₂O₂

SMILES:

ClCC(=O)N(C(C(=O)NC1CCCCCC1)c1ccc(F)cc1)CCC

InChI:

InChI=1/C20H28ClFN2O2/c1-2-13-24(18(25)14-21)19(15-9-11-16(22)12-10-15)20(26)23-17-7-5-3-4-6-8-17/h9-12,17,19H,2-8,13-14H2,1H3,(H,23,26)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.942 kcal/mol

Physical Properties
Molecular Weight: 382.907 g/mol	logS: -5.17319	SlogP: 4.2787	Reactive groups: 1

Topological Properties
Globularity: 0.163345	Sterimol/B1: 2.15412	Sterimol/B2: 3.20161	Sterimol/B3: 4.98368
Sterimol/B4: 9.98279	Sterimol/L: 15.6036

Surface and Volume Properties
Accessible surface: 630.892	Positive charged surface: 378.913	Negative charged surface: 251.979	Volume: 368.125
Hydrophobic surface: 494.911	Hydrophilic surface: 135.981

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.