MMsINC Database Search


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MMsINC code: MMs03349718

Type: Neutral
Formula: C₁₉H₂₅FN₅O₂+

SMILES:

Fc1ccccc1C[n+]1c2c([nH]c1NCCC(C)C)N(C)C(=O)N(C)C2=O

InChI:

InChI=1/C19H24FN5O2/c1-12(2)9-10-21-18-22-16-15(17(26)24(4)19(27)23(16)3)25(18)11-13-7-5-6-8-14(13)20/h5-8,12H,9-11H2,1-4H3,(H,21,22,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-1.48727 kcal/mol

Physical Properties
Molecular Weight: 374.44 g/mol	logS: -4.68444	SlogP: 2.8558	Reactive groups: 0

Topological Properties
Globularity: 0.0722144	Sterimol/B1: 3.40856	Sterimol/B2: 3.81899	Sterimol/B3: 6.38893
Sterimol/B4: 6.65787	Sterimol/L: 16.323

Surface and Volume Properties
Accessible surface: 625.739	Positive charged surface: 469.065	Negative charged surface: 156.674	Volume: 355.5
Hydrophobic surface: 485.312	Hydrophilic surface: 140.427

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.