MMsINC Database Search


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MMsINC code: MMs00097348

Type: Neutral
Formula: C₁₈H₁₈FN₂+

SMILES:

Fc1ccc(cc1)C[NH+]1CCc2c([nH]c3c2cccc3)C1

InChI:

InChI=1/C18H17FN2/c19-14-7-5-13(6-8-14)11-21-10-9-16-15-3-1-2-4-17(15)20-18(16)12-21/h1-8,20H,9-12H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.4756 kcal/mol

Physical Properties
Molecular Weight: 281.354 g/mol	logS: -3.92151	SlogP: 2.98097	Reactive groups: 0

Topological Properties
Globularity: 0.0817875	Sterimol/B1: 3.61377	Sterimol/B2: 4.15796	Sterimol/B3: 4.44531
Sterimol/B4: 4.84377	Sterimol/L: 15.568

Surface and Volume Properties
Accessible surface: 524.145	Positive charged surface: 328.974	Negative charged surface: 189.061	Volume: 283.75
Hydrophobic surface: 475.18	Hydrophilic surface: 48.965

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

MMs00097349
ASINEX-ZINC00241540