MMsINC Database Search


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MMsINC code: MMs01832719

Type: Neutral
Formula: C₂₂H₂₁FN₃O₂+

SMILES:

Fc1ccc(cc1)-c1n2CCCc2[n+](c1)CC(=O)Nc1ccc(cc1)C(=O)C

InChI:

InChI=1/C22H20FN3O2/c1-15(27)16-6-10-19(11-7-16)24-21(28)14-25-13-20(26-12-2-3-22(25)26)17-4-8-18(23)9-5-17/h4-11,13H,2-3,12,14H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.886 kcal/mol

Physical Properties
Molecular Weight: 378.427 g/mol	logS: -4.96905	SlogP: 3.90197	Reactive groups: 0

Topological Properties
Globularity: 0.0765069	Sterimol/B1: 2.649	Sterimol/B2: 4.80154	Sterimol/B3: 5.54149
Sterimol/B4: 6.4045	Sterimol/L: 19.0247

Surface and Volume Properties
Accessible surface: 650.779	Positive charged surface: 406.398	Negative charged surface: 244.381	Volume: 359.125
Hydrophobic surface: 541.503	Hydrophilic surface: 109.276

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.