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MMsINC code: MMs01059140

Type: Neutral
Formula: C₂₂H₂₄FN₅O

SMILES:

Fc1ccccc1N1CCN(CC1)CCNC(=O)c1[nH]nc(c1)-c1ccccc1

InChI:

InChI=1/C22H24FN5O/c23-18-8-4-5-9-21(18)28-14-12-27(13-15-28)11-10-24-22(29)20-16-19(25-26-20)17-6-2-1-3-7-17/h1-9,16H,10-15H2,(H,24,29)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.851 kcal/mol

Physical Properties
Molecular Weight: 393.466 g/mol	logS: -4.57861	SlogP: 2.7678	Reactive groups: 0

Topological Properties
Globularity: 0.0182535	Sterimol/B1: 3.38288	Sterimol/B2: 3.52997	Sterimol/B3: 3.5362
Sterimol/B4: 4.51537	Sterimol/L: 24.1624

Surface and Volume Properties
Accessible surface: 704.297	Positive charged surface: 440.865	Negative charged surface: 263.433	Volume: 380
Hydrophobic surface: 582.295	Hydrophilic surface: 122.002

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs01059141
CHEMDIV-ZINC06901199