MMsINC Database Search


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MMsINC code: MMs00239998

Type: Neutral
Formula: C₂₃H₂₁FN₄

SMILES:

Fc1cc(ccc1)-c1nn2c(N=C(C=C2N2CCCCC2)c2ccccc2)c1

InChI:

InChI=1/C23H21FN4/c24-19-11-7-10-18(14-19)21-15-22-25-20(17-8-3-1-4-9-17)16-23(28(22)26-21)27-12-5-2-6-13-27/h1,3-4,7-11,14-16H,2,5-6,12-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.317 kcal/mol

Physical Properties
Molecular Weight: 372.447 g/mol	logS: -6.3681	SlogP: 5.1079	Reactive groups: 0

Topological Properties
Globularity: 0.038988	Sterimol/B1: 3.30672	Sterimol/B2: 3.46149	Sterimol/B3: 3.57397
Sterimol/B4: 10.3203	Sterimol/L: 17.5071

Surface and Volume Properties
Accessible surface: 637.479	Positive charged surface: 380.395	Negative charged surface: 257.083	Volume: 362.75
Hydrophobic surface: 599.57	Hydrophilic surface: 37.909

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.