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CHEMDIV-ZINC04885727

MMsINC code: MMs00961305

Type: Ionized
Formula: C₂₂H₂₇FN₃O₂+

SMILES:

Fc1ccccc1N1CC[NH+](CC1)CC(O)c1cc2CCN(c2cc1)C(=O)C

InChI:

InChI=1/C22H26FN3O2/c1-16(27)26-9-8-17-14-18(6-7-20(17)26)22(28)15-24-10-12-25(13-11-24)21-5-3-2-4-19(21)23/h2-7,14,22,28H,8-13,15H2,1H3/p+1/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.124 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 384.475 g/mol	logS: -3.4823	SlogP: 1.26867	Reactive groups: 0

Topological Properties
Globularity: 0.0402708	Sterimol/B1: 2.93647	Sterimol/B2: 3.43177	Sterimol/B3: 4.34932
Sterimol/B4: 5.51602	Sterimol/L: 21.3765

Surface and Volume Properties
Accessible surface: 666.471	Positive charged surface: 467.376	Negative charged surface: 199.095	Volume: 379.75
Hydrophobic surface: 563.313	Hydrophilic surface: 103.158

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs00961304
CHEMDIV-ZINC04885727