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CHEMDIV-ZINC02964695

MMsINC code: MMs00899071

Type: Ionized
Formula: C₂₂H₃₂FN₄O₂+

SMILES:

Fc1ccccc1N1CC[NH+](CC1)CCNC(=O)C1CC(=O)N(C1)C1CCCC1

InChI:

InChI=1/C22H31FN4O2/c23-19-7-3-4-8-20(19)26-13-11-25(12-14-26)10-9-24-22(29)17-15-21(28)27(16-17)18-5-1-2-6-18/h3-4,7-8,17-18H,1-2,5-6,9-16H2,(H,24,29)/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.1631 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 403.522 g/mol	logS: -2.61192	SlogP: 0.4379	Reactive groups: 0

Topological Properties
Globularity: 0.0294369	Sterimol/B1: 2.95391	Sterimol/B2: 3.38959	Sterimol/B3: 3.51972
Sterimol/B4: 6.55092	Sterimol/L: 21.9912

Surface and Volume Properties
Accessible surface: 712.65	Positive charged surface: 526.82	Negative charged surface: 185.83	Volume: 401.25
Hydrophobic surface: 595.235	Hydrophilic surface: 117.415

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:

MMs00899070
CHEMDIV-ZINC02964695