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MMsINC code: MMs01161672

Type: Ionized
Formula: C₂₁H₂₈F₂N₃O+

SMILES:

Fc1cccc(F)c1Cn1c2c(CCCC2)c(C)c1C(=O)NCC[NH+](C)C

InChI:

InChI=1/C21H27F2N3O/c1-14-15-7-4-5-10-19(15)26(13-16-17(22)8-6-9-18(16)23)20(14)21(27)24-11-12-25(2)3/h6,8-9H,4-5,7,10-13H2,1-3H3,(H,24,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.6407 kcal/mol

Physical Properties
Molecular Weight: 376.471 g/mol	logS: -3.5018	SlogP: 2.14246	Reactive groups: 0

Topological Properties
Globularity: 0.109983	Sterimol/B1: 2.07383	Sterimol/B2: 3.78811	Sterimol/B3: 4.4931
Sterimol/B4: 10.6862	Sterimol/L: 16.1702

Surface and Volume Properties
Accessible surface: 640.46	Positive charged surface: 475.727	Negative charged surface: 164.733	Volume: 371.75
Hydrophobic surface: 543.984	Hydrophilic surface: 96.476

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs01161671
COMGENEX-ZINC04795952