MMsINC Database Search


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MMsINC code: MMs01177411

Type: Neutral
Formula: C₁₆H₂₂FN₂+

SMILES:

Fc1cc(ccc1)Cn1cccc1C[NH2+]CCCC

InChI:

InChI=1/C16H21FN2/c1-2-3-9-18-12-16-8-5-10-19(16)13-14-6-4-7-15(17)11-14/h4-8,10-11,18H,2-3,9,12-13H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.3866 kcal/mol

Physical Properties
Molecular Weight: 261.364 g/mol	logS: -2.69822	SlogP: 3.0718	Reactive groups: 0

Topological Properties
Globularity: 0.0765821	Sterimol/B1: 3.42078	Sterimol/B2: 3.60963	Sterimol/B3: 5.12931
Sterimol/B4: 6.7851	Sterimol/L: 15.4257

Surface and Volume Properties
Accessible surface: 539.613	Positive charged surface: 362.722	Negative charged surface: 176.891	Volume: 282.125
Hydrophobic surface: 467.226	Hydrophilic surface: 72.387

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs01177412
COMGENEX-ZINC06669204