MMsINC Database Search


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MMsINC code: MMs00239956

Type: Neutral
Formula: C₂₃H₂₁FN₄

SMILES:

Fc1ccc(cc1)-c1nn2c(N=C(C=C2N2CCCCC2)c2ccccc2)c1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.963 kcal/mol

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

Topological Properties
Globularity: 0.0388494	Sterimol/B1: 3.31213	Sterimol/B2: 3.46124	Sterimol/B3: 3.5743
Sterimol/B4: 10.3025	Sterimol/L: 17.8

Surface and Volume Properties
Accessible surface: 637.461	Positive charged surface: 380.758	Negative charged surface: 256.704	Volume: 364.375
Hydrophobic surface: 599.026	Hydrophilic surface: 38.435

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.