MMsINC Database Search


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MMsINC code: MMs03511021

Type: Ionized
Formula: C₁₇H₂₀F₂N₃+

SMILES:

Fc1cc(F)ccc1C([NH+]1CCNCC1)c1ncc(cc1)C

InChI:

InChI=1/C17H19F2N3/c1-12-2-5-16(21-11-12)17(22-8-6-20-7-9-22)14-4-3-13(18)10-15(14)19/h2-5,10-11,17,20H,6-9H2,1H3/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0674 kcal/mol

Physical Properties
Molecular Weight: 304.364 g/mol	logS: -2.56083	SlogP: 1.34122	Reactive groups: 0

Topological Properties
Globularity: 0.190093	Sterimol/B1: 3.45297	Sterimol/B2: 4.34235	Sterimol/B3: 5.30546
Sterimol/B4: 7.3492	Sterimol/L: 13.0996

Surface and Volume Properties
Accessible surface: 533.183	Positive charged surface: 365.311	Negative charged surface: 167.872	Volume: 295.625
Hydrophobic surface: 491.213	Hydrophilic surface: 41.97

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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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Parent related molecule:

MMs03511020
PUBCHEM-ZINC06044592