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MMsINC code: MMs02067149

Type: Ionized
Formula: C₁₅H₂₁FN₃O₃+

SMILES:

Fc1ccc(NC(=O)CC([NH+]2CC[NH+](CC2)C)C(=O)[O-])cc1

InChI:

InChI=1/C15H20FN3O3/c1-18-6-8-19(9-7-18)13(15(21)22)10-14(20)17-12-4-2-11(16)3-5-12/h2-5,13H,6-10H2,1H3,(H,17,20)(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)=83.5924 kcal/mol

Physical Properties
Molecular Weight: 310.349 g/mol	logS: -1.916	SlogP: -3.314	Reactive groups: 0

Topological Properties
Globularity: 0.0713736	Sterimol/B1: 2.41969	Sterimol/B2: 3.29727	Sterimol/B3: 4.24942
Sterimol/B4: 8.36891	Sterimol/L: 15.5046

Surface and Volume Properties
Accessible surface: 539.398	Positive charged surface: 369.267	Negative charged surface: 170.131	Volume: 292.625
Hydrophobic surface: 382.521	Hydrophilic surface: 156.877

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

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Parent related molecule:

MMs02067148
IFLAB-ZINC04939568