MMsINC Database Search


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MMsINC code: MMs02614574

Type: Neutral
Formula: C₂₂H₂₄FN₅O

SMILES:

Fc1ccccc1-c1nc(nc(NCCCN2CCOCC2)c1)-c1ncccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.4697 kcal/mol

Physical Properties
Molecular Weight: 393.466 g/mol	logS: -4.87308	SlogP: 3.4789	Reactive groups: 0

Topological Properties
Globularity: 0.0172814	Sterimol/B1: 2.82281	Sterimol/B2: 3.12347	Sterimol/B3: 3.14824
Sterimol/B4: 11.9209	Sterimol/L: 18.866

Surface and Volume Properties
Accessible surface: 697.47	Positive charged surface: 499.154	Negative charged surface: 192.781	Volume: 381.625
Hydrophobic surface: 611.685	Hydrophilic surface: 85.785

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

MMs02614575
PEAKDALE-ZINC01739064