MMsINC Database Search


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MMsINC code: MMs00438128

Type: Ionized
Formula: C₁₅H₂₂FN₂O+

SMILES:

Fc1ccccc1C(=O)N1CC[NH+](CC1)C(CC)C

InChI:

InChI=1/C15H21FN2O/c1-3-12(2)17-8-10-18(11-9-17)15(19)13-6-4-5-7-14(13)16/h4-7,12H,3,8-11H2,1-2H3/p+1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7216 kcal/mol

Physical Properties
Molecular Weight: 265.352 g/mol	logS: -2.59853	SlogP: 0.9649	Reactive groups: 0

Topological Properties
Globularity: 0.137433	Sterimol/B1: 2.20971	Sterimol/B2: 4.32631	Sterimol/B3: 4.38291
Sterimol/B4: 5.82157	Sterimol/L: 14.0486

Surface and Volume Properties
Accessible surface: 498.056	Positive charged surface: 342.845	Negative charged surface: 155.212	Volume: 273.625
Hydrophobic surface: 415.888	Hydrophilic surface: 82.168

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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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Parent related molecule:

MMs00438127
ASINEX-ZINC05022427