MMsINC Database Search


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MMsINC code: MMs00780752

Type: Ionized
Formula: C₂₂H₂₈FN₂O₂+

SMILES:

Fc1ccccc1C[NH+]1CCC(CC1)C(=O)N(Cc1ccccc1)CCO

InChI:

InChI=1/C22H27FN2O2/c23-21-9-5-4-8-20(21)17-24-12-10-19(11-13-24)22(27)25(14-15-26)16-18-6-2-1-3-7-18/h1-9,19,26H,10-17H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.2636 kcal/mol

Physical Properties
Molecular Weight: 371.476 g/mol	logS: -3.46772	SlogP: 2.1745	Reactive groups: 0

Topological Properties
Globularity: 0.0641306	Sterimol/B1: 3.17367	Sterimol/B2: 3.26094	Sterimol/B3: 4.68734
Sterimol/B4: 6.58116	Sterimol/L: 18.8136

Surface and Volume Properties
Accessible surface: 640.717	Positive charged surface: 425.697	Negative charged surface: 215.02	Volume: 377.625
Hydrophobic surface: 569.669	Hydrophilic surface: 71.048

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs00780751
CHEMBRIDGE-ZINC04725531