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MMsINC code: MMs03184803

Type: Ionized
Formula: C₁₉H₂₃FN₃O₂+

SMILES:

Fc1ccc(cc1)CNC(=O)C[NH+]1CCC(O)(CC1)c1cccnc1

InChI:

InChI=1/C19H22FN3O2/c20-17-5-3-15(4-6-17)12-22-18(24)14-23-10-7-19(25,8-11-23)16-2-1-9-21-13-16/h1-6,9,13,25H,7-8,10-12,14H2,(H,22,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5738 kcal/mol

Physical Properties
Molecular Weight: 344.41 g/mol	logS: -2.55909	SlogP: 0.9813	Reactive groups: 0

Topological Properties
Globularity: 0.0424624	Sterimol/B1: 3.58143	Sterimol/B2: 3.65702	Sterimol/B3: 3.6669
Sterimol/B4: 3.98395	Sterimol/L: 20.6402

Surface and Volume Properties
Accessible surface: 617.726	Positive charged surface: 427.828	Negative charged surface: 189.897	Volume: 333.25
Hydrophobic surface: 503.438	Hydrophilic surface: 114.288

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs03184802
PUBCHEM-ZINC04928236