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CHEMBLOCK-ZINC04722127

MMsINC code: MMs00573603

Type: Ionized
Formula: C₂₃H₂₃FN₃O₃+

SMILES:

Fc1ccc(cc1)CN1C(=O)C([NH+]2CCC(CC2)c2oc3c(n2)cccc3)CC1=O

InChI:

InChI=1/C23H22FN3O3/c24-17-7-5-15(6-8-17)14-27-21(28)13-19(23(27)29)26-11-9-16(10-12-26)22-25-18-3-1-2-4-20(18)30-22/h1-8,16,19H,9-14H2/p+1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.3883 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 408.453 g/mol	logS: -4.72971	SlogP: 2.3233	Reactive groups: 0

Topological Properties
Globularity: 0.0507271	Sterimol/B1: 3.56374	Sterimol/B2: 4.15598	Sterimol/B3: 4.19744
Sterimol/B4: 5.26081	Sterimol/L: 21.2613

Surface and Volume Properties
Accessible surface: 675.54	Positive charged surface: 420.327	Negative charged surface: 255.214	Volume: 380.5
Hydrophobic surface: 556.68	Hydrophilic surface: 118.86

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs00573602
CHEMBLOCK-ZINC04722127