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ASINEX-ZINC04887981

MMsINC code: MMs00394719

Type: Ionized
Formula: C₂₃H₂₉FN₃O+

SMILES:

Fc1ccccc1NC(=O)NC1CC2[NH+](C(C1)CCC2)Cc1ccc(cc1)C

InChI:

InChI=1/C23H28FN3O/c1-16-9-11-17(12-10-16)15-27-19-5-4-6-20(27)14-18(13-19)25-23(28)26-22-8-3-2-7-21(22)24/h2-3,7-12,18-20H,4-6,13-15H2,1H3,(H2,25,26,28)/p+1/t18-,19-,20+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.7525 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 382.503 g/mol	logS: -5.14502	SlogP: 3.69062	Reactive groups: 0

Topological Properties
Globularity: 0.0544684	Sterimol/B1: 2.48515	Sterimol/B2: 3.65927	Sterimol/B3: 4.21964
Sterimol/B4: 8.5602	Sterimol/L: 20.6307

Surface and Volume Properties
Accessible surface: 673.791	Positive charged surface: 441.43	Negative charged surface: 232.361	Volume: 386.625
Hydrophobic surface: 612.421	Hydrophilic surface: 61.37

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs00394718
ASINEX-ZINC04887981