MMsINC Database Search


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MMsINC code: MMs03436699

Type: Neutral
Formula: C₂₂H₂₁FN₅O₂+

SMILES:

Fc1ccccc1CN1C(=O)c2[n+]3CCCN(c3[nH]c2N(C)C1=O)c1ccccc1

InChI:

InChI=1/C22H20FN5O2/c1-25-19-18(20(29)28(22(25)30)14-15-8-5-6-11-17(15)23)27-13-7-12-26(21(27)24-19)16-9-3-2-4-10-16/h2-6,8-11H,7,12-14H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.4763 kcal/mol

Physical Properties
Molecular Weight: 406.441 g/mol	logS: -5.43044	SlogP: 3.7281	Reactive groups: 0

Topological Properties
Globularity: 0.0895569	Sterimol/B1: 2.03182	Sterimol/B2: 3.56596	Sterimol/B3: 4.40099
Sterimol/B4: 8.91983	Sterimol/L: 17.2603

Surface and Volume Properties
Accessible surface: 637.659	Positive charged surface: 439.24	Negative charged surface: 198.419	Volume: 372.625
Hydrophobic surface: 554.542	Hydrophilic surface: 83.117

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