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MMsINC code: MMs02087009

Type: Ionized
Formula: C₁₅H₂₃FN₃O₃+

SMILES:

Fc1ccc(NC(=O)CC([NH2+]CCC[NH+](C)C)C(=O)[O-])cc1

InChI:

InChI=1/C15H22FN3O3/c1-19(2)9-3-8-17-13(15(21)22)10-14(20)18-12-6-4-11(16)5-7-12/h4-7,13,17H,3,8-10H2,1-2H3,(H,18,20)(H,21,22)/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.7676 kcal/mol

Physical Properties
Molecular Weight: 312.365 g/mol	logS: -1.83798	SlogP: -2.6292	Reactive groups: 0

Topological Properties
Globularity: 0.0338533	Sterimol/B1: 2.39132	Sterimol/B2: 3.37653	Sterimol/B3: 4.14425
Sterimol/B4: 7.86953	Sterimol/L: 17.9801

Surface and Volume Properties
Accessible surface: 591.898	Positive charged surface: 407.345	Negative charged surface: 184.553	Volume: 304.25
Hydrophobic surface: 412.212	Hydrophilic surface: 179.686

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 2
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

search links for this molecule:

Parent related molecule:

MMs02087008
IFLAB-ZINC05257907