MMsINC Database Search


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MMsINC code: MMs00781652

Type: Neutral
Formula: C₂₁H₁₉FN₄O

SMILES:

Fc1cc(N2CCCC2)ccc1\C=C(/C#N)\c1[nH]c2c(n1)cc(OC)cc2

InChI:

InChI=1/C21H19FN4O/c1-27-17-6-7-19-20(12-17)25-21(24-19)15(13-23)10-14-4-5-16(11-18(14)22)26-8-2-3-9-26/h4-7,10-12H,2-3,8-9H2,1H3,(H,24,25)/b15-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=157.312 kcal/mol

Physical Properties
Molecular Weight: 362.408 g/mol	logS: -5.09579	SlogP: 4.37498	Reactive groups: 0

Topological Properties
Globularity: 0.0656317	Sterimol/B1: 2.52374	Sterimol/B2: 3.02539	Sterimol/B3: 3.95985
Sterimol/B4: 11.7181	Sterimol/L: 14.8701

Surface and Volume Properties
Accessible surface: 604.3	Positive charged surface: 399.56	Negative charged surface: 204.74	Volume: 343.625
Hydrophobic surface: 480.01	Hydrophilic surface: 124.29

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.