MMsINC Database Search


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MMsINC code: MMs02425035

Type: Neutral
Formula: C₁₈H₂₁FN₃+

SMILES:

Fc1cc2c(nc3c(cccc3)c2NCCC[NH+](C)C)cc1

InChI:

InChI=1/C18H20FN3/c1-22(2)11-5-10-20-18-14-6-3-4-7-16(14)21-17-9-8-13(19)12-15(17)18/h3-4,6-9,12H,5,10-11H2,1-2H3,(H,20,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6762 kcal/mol

Physical Properties
Molecular Weight: 298.385 g/mol	logS: -3.98681	SlogP: 2.4736	Reactive groups: 0

Topological Properties
Globularity: 0.0412733	Sterimol/B1: 2.28096	Sterimol/B2: 3.9068	Sterimol/B3: 5.31827
Sterimol/B4: 7.11349	Sterimol/L: 15.1911

Surface and Volume Properties
Accessible surface: 568.608	Positive charged surface: 393.143	Negative charged surface: 164.917	Volume: 304.25
Hydrophobic surface: 465.104	Hydrophilic surface: 103.504

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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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Ions/Tautomers related molecules

MMs02425036
NCID-ZINC04991171