MMsINC Database Search


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MMsINC code: MMs03512526

Type: Ionized
Formula: C₁₆H₁₉FN₃+

SMILES:

Fc1ccc(cc1)C([NH+]1CCNCC1)c1ncccc1

InChI:

InChI=1/C16H18FN3/c17-14-6-4-13(5-7-14)16(15-3-1-2-8-19-15)20-11-9-18-10-12-20/h1-8,16,18H,9-12H2/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8967 kcal/mol

Physical Properties
Molecular Weight: 272.347 g/mol	logS: -2.10538	SlogP: 0.8937	Reactive groups: 0

Topological Properties
Globularity: 0.241018	Sterimol/B1: 3.03767	Sterimol/B2: 3.05757	Sterimol/B3: 4.52318
Sterimol/B4: 8.75057	Sterimol/L: 11.5975

Surface and Volume Properties
Accessible surface: 498.916	Positive charged surface: 352.432	Negative charged surface: 146.483	Volume: 275.625
Hydrophobic surface: 457.369	Hydrophilic surface: 41.547

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:

MMs03512525
PUBCHEM-ZINC06045964