MMsINC Database Search


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MMsINC code: MMs01863155

Type: Neutral
Formula: C₂₂H₂₂FN₅O

SMILES:

Fc1ccccc1N1CCN(CC1)c1ncnc2c1[nH]c1c2cc(OCC)cc1

InChI:

InChI=1/C22H22FN5O/c1-2-29-15-7-8-18-16(13-15)20-21(26-18)22(25-14-24-20)28-11-9-27(10-12-28)19-6-4-3-5-17(19)23/h3-8,13-14,26H,2,9-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=186.878 kcal/mol

Physical Properties
Molecular Weight: 391.45 g/mol	logS: -5.17495	SlogP: 3.9755	Reactive groups: 0

Topological Properties
Globularity: 0.0266714	Sterimol/B1: 3.10963	Sterimol/B2: 3.65153	Sterimol/B3: 3.68388
Sterimol/B4: 7.2176	Sterimol/L: 21.1605

Surface and Volume Properties
Accessible surface: 661.312	Positive charged surface: 442.751	Negative charged surface: 213.025	Volume: 367.875
Hydrophobic surface: 531.868	Hydrophilic surface: 129.444

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.