MMsINC Database Search


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MMsINC code: MMs00272825

Type: Neutral
Formula: C₁₄H₁₆FN₂+

SMILES:

Fc1ccc(cc1)CC[NH2+]Cc1cccnc1

InChI:

InChI=1/C14H15FN2/c15-14-5-3-12(4-6-14)7-9-17-11-13-2-1-8-16-10-13/h1-6,8,10,17H,7,9,11H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.3351 kcal/mol

Physical Properties
Molecular Weight: 231.294 g/mol	logS: -1.9672	SlogP: 1.79317	Reactive groups: 0

Topological Properties
Globularity: 0.0373179	Sterimol/B1: 2.67528	Sterimol/B2: 2.84848	Sterimol/B3: 3.42015
Sterimol/B4: 4.80967	Sterimol/L: 16.7072

Surface and Volume Properties
Accessible surface: 486.162	Positive charged surface: 322.829	Negative charged surface: 163.333	Volume: 240.75
Hydrophobic surface: 437.391	Hydrophilic surface: 48.771

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs00272826
ASINEX-ZINC02482179