MMsINC Database Search


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MMsINC code: MMs03349715

Type: Neutral
Formula: C₁₉H₂₅FN₅O₂+

SMILES:

Fc1cc(ccc1)CN1C(=O)c2[n+](C)c([nH]c2N(C)C1=O)NCCC(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.22071 kcal/mol

Physical Properties
Molecular Weight: 374.44 g/mol	logS: -4.68444	SlogP: 3.2741	Reactive groups: 0

Topological Properties
Globularity: 0.0596773	Sterimol/B1: 3.3658	Sterimol/B2: 4.04389	Sterimol/B3: 4.73735
Sterimol/B4: 5.91685	Sterimol/L: 18.4302

Surface and Volume Properties
Accessible surface: 642.944	Positive charged surface: 470.756	Negative charged surface: 172.188	Volume: 356.875
Hydrophobic surface: 483.447	Hydrophilic surface: 159.497

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.