MMsINC Database Search


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MMsINC code: MMs00691297

Type: Neutral
Formula: C₁₈H₂₂FN₂+

SMILES:

Fc1ccc(cc1)C[NH+]1CCN(CC1)c1ccccc1C

InChI:

InChI=1/C18H21FN2/c1-15-4-2-3-5-18(15)21-12-10-20(11-13-21)14-16-6-8-17(19)9-7-16/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)=95.8698 kcal/mol

Physical Properties
Molecular Weight: 285.386 g/mol	logS: -3.55798	SlogP: 2.30562	Reactive groups: 0

Topological Properties
Globularity: 0.0948915	Sterimol/B1: 2.09466	Sterimol/B2: 3.29992	Sterimol/B3: 4.55793
Sterimol/B4: 6.37304	Sterimol/L: 16.7302

Surface and Volume Properties
Accessible surface: 534.592	Positive charged surface: 352.383	Negative charged surface: 182.21	Volume: 299.25
Hydrophobic surface: 506.472	Hydrophilic surface: 28.12

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

MMs00691298
CHEMBRIDGE-ZINC01227562