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MMsINC code: MMs01022439

Type: Ionized
Formula: C₂₀H₂₄FN₄O₂+

SMILES:

Fc1cc2N(CC(=O)NCCC[NH+]3CCCC3)C(=O)c3n(-c2cc1)ccc3

InChI:

InChI=1/C20H23FN4O2/c21-15-6-7-16-18(13-15)25(20(27)17-5-3-12-24(16)17)14-19(26)22-8-4-11-23-9-1-2-10-23/h3,5-7,12-13H,1-2,4,8-11,14H2,(H,22,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.9544 kcal/mol

Physical Properties
Molecular Weight: 371.436 g/mol	logS: -3.01259	SlogP: 0.7616	Reactive groups: 0

Topological Properties
Globularity: 0.0364689	Sterimol/B1: 2.46608	Sterimol/B2: 2.88967	Sterimol/B3: 4.26205
Sterimol/B4: 8.99524	Sterimol/L: 18.3688

Surface and Volume Properties
Accessible surface: 635.213	Positive charged surface: 420.982	Negative charged surface: 214.232	Volume: 355.375
Hydrophobic surface: 517.353	Hydrophilic surface: 117.86

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:

MMs01022438
CHEMDIV-ZINC06782457