MMsINC Database Search


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MMsINC code: MMs00691289

Type: Neutral
Formula: C₁₈H₂₂FN₂+

SMILES:

Fc1ccc(N2CC[NH+](CC2)Cc2ccc(cc2)C)cc1

InChI:

InChI=1/C18H21FN2/c1-15-2-4-16(5-3-15)14-20-10-12-21(13-11-20)18-8-6-17(19)7-9-18/h2-9H,10-14H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.9853 kcal/mol

Physical Properties
Molecular Weight: 285.386 g/mol	logS: -3.87143	SlogP: 2.30562	Reactive groups: 0

Topological Properties
Globularity: 0.0630839	Sterimol/B1: 2.55269	Sterimol/B2: 3.31412	Sterimol/B3: 4.69951
Sterimol/B4: 5.40276	Sterimol/L: 17.8794

Surface and Volume Properties
Accessible surface: 549.379	Positive charged surface: 366.986	Negative charged surface: 182.393	Volume: 299.75
Hydrophobic surface: 519.375	Hydrophilic surface: 30.004

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

MMs00691290
CHEMBRIDGE-ZINC01227554