MMsINC Database Search


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MMsINC code: MMs00416368

Type: Ionized
Formula: C₁₈H₂₉FN₂O+2

SMILES:

Fc1ccccc1C1(O)CC[NH+](CC1)CC[NH+]1CCCCC1

InChI:

InChI=1/C18H27FN2O/c19-17-7-3-2-6-16(17)18(22)8-12-21(13-9-18)15-14-20-10-4-1-5-11-20/h2-3,6-7,22H,1,4-5,8-15H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4159 kcal/mol

Physical Properties
Molecular Weight: 308.441 g/mol	logS: -2.50441	SlogP: 0.0723	Reactive groups: 0

Topological Properties
Globularity: 0.0586173	Sterimol/B1: 3.43881	Sterimol/B2: 3.4653	Sterimol/B3: 3.75329
Sterimol/B4: 3.88638	Sterimol/L: 18.6753

Surface and Volume Properties
Accessible surface: 573.593	Positive charged surface: 446.138	Negative charged surface: 127.455	Volume: 324.125
Hydrophobic surface: 502.64	Hydrophilic surface: 70.953

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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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Parent related molecule:

MMs00416367
ASINEX-ZINC04967536