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CHEMBLOCK-ZINC04626070

MMsINC code: MMs00566052

Type: Ionized
Formula: C₂₁H₁₈FN₄O₃+

SMILES:

Fc1ccc(cc1)C(=O)C1C(N(CCc2[nH+]c[nH]c2)C(=O)C1=O)c1ncccc1

InChI:

InChI=1/C21H17FN4O3/c22-14-6-4-13(5-7-14)19(27)17-18(16-3-1-2-9-24-16)26(21(29)20(17)28)10-8-15-11-23-12-25-15/h1-7,9,11-12,17-18H,8,10H2,(H,23,25)/p+1/t17-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0605 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 393.398 g/mol	logS: -3.51282	SlogP: 1.65257	Reactive groups: 0

Topological Properties
Globularity: 0.205678	Sterimol/B1: 2.45427	Sterimol/B2: 4.3655	Sterimol/B3: 6.47027
Sterimol/B4: 8.36171	Sterimol/L: 16.574

Surface and Volume Properties
Accessible surface: 624.622	Positive charged surface: 417.292	Negative charged surface: 207.33	Volume: 359.875
Hydrophobic surface: 409.09	Hydrophilic surface: 215.532

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 2
Chiral centers: 2

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:

MMs00566045
CHEMBLOCK-ZINC04626070