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MMsINC code: MMs01022450

Type: Ionized
Formula: C₂₀H₂₅FN₅O₂+

SMILES:

Fc1cc2N(CC(=O)NCCN3CC[NH+](CC3)C)C(=O)c3n(-c2cc1)ccc3

InChI:

InChI=1/C20H24FN5O2/c1-23-9-11-24(12-10-23)8-6-22-19(27)14-26-18-13-15(21)4-5-16(18)25-7-2-3-17(25)20(26)28/h2-5,7,13H,6,8-12,14H2,1H3,(H,22,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.0978 kcal/mol

Physical Properties
Molecular Weight: 386.451 g/mol	logS: -2.30517	SlogP: -0.4769	Reactive groups: 0

Topological Properties
Globularity: 0.0652547	Sterimol/B1: 2.53866	Sterimol/B2: 5.32007	Sterimol/B3: 5.61639
Sterimol/B4: 5.87775	Sterimol/L: 18.2961

Surface and Volume Properties
Accessible surface: 650.437	Positive charged surface: 452.903	Negative charged surface: 197.534	Volume: 368.375
Hydrophobic surface: 509.093	Hydrophilic surface: 141.344

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01022449
CHEMDIV-ZINC06782467