MMsINC Database Search


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MMsINC code: MMs02299207

Type: Neutral
Formula: C₁₅H₁₅FN+

SMILES:

Fc1cc2c(-c3c(cccc3)C2[NH+](C)C)cc1

InChI:

InChI=1/C15H14FN/c1-17(2)15-13-6-4-3-5-11(13)12-8-7-10(16)9-14(12)15/h3-9,15H,1-2H3/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6228 kcal/mol

Physical Properties
Molecular Weight: 228.29 g/mol	logS: -4.0757	SlogP: 2.1355	Reactive groups: 0

Topological Properties
Globularity: 0.147437	Sterimol/B1: 2.4157	Sterimol/B2: 2.91077	Sterimol/B3: 3.98998
Sterimol/B4: 8.29107	Sterimol/L: 11.3876

Surface and Volume Properties
Accessible surface: 429.05	Positive charged surface: 274.175	Negative charged surface: 148.412	Volume: 233
Hydrophobic surface: 384.13	Hydrophilic surface: 44.92

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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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Ions/Tautomers related molecules

MMs02299208
NCID-ZINC01662426