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MMsINC code: MMs02282510

Type: Neutral
Formula: C₁₈H₁₈FN₂+

SMILES:

Fc1cc2[nH]c3CC[NH+](Cc3c2cc1)Cc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.5832 kcal/mol

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

Topological Properties
Globularity: 0.0717443	Sterimol/B1: 3.31466	Sterimol/B2: 4.09935	Sterimol/B3: 4.35807
Sterimol/B4: 4.40358	Sterimol/L: 16.807

Surface and Volume Properties
Accessible surface: 521.439	Positive charged surface: 326.258	Negative charged surface: 190.057	Volume: 281.625
Hydrophobic surface: 475.525	Hydrophilic surface: 45.914

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

MMs02282511
NCID-ZINC01640511