MMsINC Database Search


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MMsINC code: MMs03419292

Type: Neutral
Formula: C₂₁H₂₄ClFN₃O+

SMILES:

Clc1cccc(F)c1C[n+]1c2c([nH]c1CCNC(=O)C(C)(C)C)cccc2

InChI:

InChI=1/C21H23ClFN3O/c1-21(2,3)20(27)24-12-11-19-25-17-9-4-5-10-18(17)26(19)13-14-15(22)7-6-8-16(14)23/h4-10H,11-13H2,1-3H3,(H,24,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5669 kcal/mol

Physical Properties
Molecular Weight: 388.894 g/mol	logS: -5.12346	SlogP: 4.26737	Reactive groups: 0

Topological Properties
Globularity: 0.074014	Sterimol/B1: 3.16075	Sterimol/B2: 4.22901	Sterimol/B3: 5.0014
Sterimol/B4: 6.96315	Sterimol/L: 16.2174

Surface and Volume Properties
Accessible surface: 641.821	Positive charged surface: 386.464	Negative charged surface: 255.357	Volume: 369
Hydrophobic surface: 513.431	Hydrophilic surface: 128.39

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

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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Ions/Tautomers related molecules: no related molecules available.