MMsINC Database Search


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MMsINC code: MMs01198447

Type: Neutral
Formula: C₂₂H₂₁FN₄O

SMILES:

Fc1cc(ccc1)-c1nc(cc(n1)N1CCN(CC1)C(=O)c1ccccc1)C

InChI:

InChI=1/C22H21FN4O/c1-16-14-20(25-21(24-16)18-8-5-9-19(23)15-18)26-10-12-27(13-11-26)22(28)17-6-3-2-4-7-17/h2-9,14-15H,10-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.769 kcal/mol

Physical Properties
Molecular Weight: 376.435 g/mol	logS: -5.80376	SlogP: 3.55352	Reactive groups: 0

Topological Properties
Globularity: 0.0610599	Sterimol/B1: 2.01228	Sterimol/B2: 3.85066	Sterimol/B3: 4.60192
Sterimol/B4: 9.77097	Sterimol/L: 18.326

Surface and Volume Properties
Accessible surface: 640.886	Positive charged surface: 384.441	Negative charged surface: 251.505	Volume: 357.625
Hydrophobic surface: 576.807	Hydrophilic surface: 64.079

Pharmacophoric Properties
Hydrogen bond donors: 0	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.