MMsINC Database Search


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MMsINC code: MMs03031068

Type: Ionized
Formula: C₁₇H₂₃FN₃+

SMILES:

Fc1ccc(cc1)C(N(CC[NH+](C)C)c1ncccc1)C

InChI:

InChI=1/C17H22FN3/c1-14(15-7-9-16(18)10-8-15)21(13-12-20(2)3)17-6-4-5-11-19-17/h4-11,14H,12-13H2,1-3H3/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.2304 kcal/mol

Physical Properties
Molecular Weight: 288.39 g/mol	logS: -2.629	SlogP: 2.0283	Reactive groups: 0

Topological Properties
Globularity: 0.234826	Sterimol/B1: 2.30327	Sterimol/B2: 2.41535	Sterimol/B3: 6.61616
Sterimol/B4: 8.61535	Sterimol/L: 13.7242

Surface and Volume Properties
Accessible surface: 536.797	Positive charged surface: 390.456	Negative charged surface: 146.341	Volume: 305.875
Hydrophobic surface: 457.481	Hydrophilic surface: 79.316

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs03031067
PUBCHEM-ZINC03640514