MMsINC Database Search


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MMsINC code: MMs01177748

Type: Ionized
Formula: C₂₁H₂₉FN₃O₂S+

SMILES:

s1c(ccc1C)CN(Cc1ccc(F)cc1)C(=O)CNCC[NH+]1CCOCC1

InChI:

InChI=1/C21H28FN3O2S/c1-17-2-7-20(28-17)16-25(15-18-3-5-19(22)6-4-18)21(26)14-23-8-9-24-10-12-27-13-11-24/h2-7,23H,8-16H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.851 kcal/mol

Physical Properties
Molecular Weight: 406.546 g/mol	logS: -3.53988	SlogP: 1.76192	Reactive groups: 0

Topological Properties
Globularity: 0.0464758	Sterimol/B1: 2.17929	Sterimol/B2: 3.58593	Sterimol/B3: 3.63835
Sterimol/B4: 12.2252	Sterimol/L: 18.8367

Surface and Volume Properties
Accessible surface: 711.227	Positive charged surface: 483.521	Negative charged surface: 227.706	Volume: 399.25
Hydrophobic surface: 627.938	Hydrophilic surface: 83.289

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs01177747
COMGENEX-ZINC06670789