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CHEMDIV-ZINC06894815

MMsINC code: MMs01056723

Type: Ionized
Formula: C₂₂H₂₃FN₃O₂+

SMILES:

Fc1ccccc1NC(=O)C1CC2[NH+](CCC2)C12c1c(N(C)C2=O)cccc1

InChI:

InChI=1/C22H22FN3O2/c1-25-19-11-5-2-8-15(19)22(21(25)28)16(13-14-7-6-12-26(14)22)20(27)24-18-10-4-3-9-17(18)23/h2-5,8-11,14,16H,6-7,12-13H2,1H3,(H,24,27)/p+1/t14-,16-,22+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7415 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 380.443 g/mol	logS: -4.42776	SlogP: 2.0148	Reactive groups: 0

Topological Properties
Globularity: 0.248484	Sterimol/B1: 2.36305	Sterimol/B2: 3.11945	Sterimol/B3: 5.62084
Sterimol/B4: 9.24415	Sterimol/L: 13.5788

Surface and Volume Properties
Accessible surface: 595.605	Positive charged surface: 398.744	Negative charged surface: 196.861	Volume: 360
Hydrophobic surface: 539.451	Hydrophilic surface: 56.154

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 3

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:

MMs01056722
CHEMDIV-ZINC06894815