MMsINC Database Search


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MMsINC code: MMs00417777

Type: Ionized
Formula: C₁₅H₂₃FN₃O+

SMILES:

Fc1ccc(cc1)CNC(=O)CN1CC[NH+](CC1)CC

InChI:

InChI=1/C15H22FN3O/c1-2-18-7-9-19(10-8-18)12-15(20)17-11-13-3-5-14(16)6-4-13/h3-6H,2,7-12H2,1H3,(H,17,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9666 kcal/mol

Physical Properties
Molecular Weight: 280.367 g/mol	logS: -2.07343	SlogP: -0.0713	Reactive groups: 0

Topological Properties
Globularity: 0.0486677	Sterimol/B1: 2.61907	Sterimol/B2: 3.04153	Sterimol/B3: 4.08298
Sterimol/B4: 5.93409	Sterimol/L: 17.8895

Surface and Volume Properties
Accessible surface: 555.607	Positive charged surface: 404.24	Negative charged surface: 151.366	Volume: 285.125
Hydrophobic surface: 458.416	Hydrophilic surface: 97.191

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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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Parent related molecule:

MMs00417776
ASINEX-ZINC04968698