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CHEMBLOCK-ZINC03899694

MMsINC code: MMs00540920

Type: Ionized
Formula: C₂₁H₂₂FN₂O₃+

SMILES:

Fc1cc(ccc1)C1N(CC[NH+](C)C)C(=O)C(=O)C1C(=O)c1ccccc1

InChI:

InChI=1/C21H21FN2O3/c1-23(2)11-12-24-18(15-9-6-10-16(22)13-15)17(20(26)21(24)27)19(25)14-7-4-3-5-8-14/h3-10,13,17-18H,11-12H2,1-2H3/p+1/t17-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.426 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 369.416 g/mol	logS: -3.92942	SlogP: 1.0172	Reactive groups: 0

Topological Properties
Globularity: 0.106043	Sterimol/B1: 4.00944	Sterimol/B2: 4.10682	Sterimol/B3: 4.47156
Sterimol/B4: 6.5104	Sterimol/L: 17.3209

Surface and Volume Properties
Accessible surface: 624.66	Positive charged surface: 377.763	Negative charged surface: 246.898	Volume: 356.25
Hydrophobic surface: 476.384	Hydrophilic surface: 148.276

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

MMs00540915
CHEMBLOCK-ZINC03899694