MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00312877

Type: Neutral
Formula: C₂₃H₂₁FN₄O

SMILES:

Fc1cc2c(N=C(NN=C2c2ccc(OCC(C)C)cc2)c2ccncc2)cc1

InChI:

InChI=1/C23H21FN4O/c1-15(2)14-29-19-6-3-16(4-7-19)22-20-13-18(24)5-8-21(20)26-23(28-27-22)17-9-11-25-12-10-17/h3-13,15H,14H2,1-2H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.436 kcal/mol

Physical Properties
Molecular Weight: 388.446 g/mol	logS: -5.69595	SlogP: 4.6894	Reactive groups: 0

Topological Properties
Globularity: 0.0642084	Sterimol/B1: 3.38245	Sterimol/B2: 4.89068	Sterimol/B3: 5.75964
Sterimol/B4: 6.39143	Sterimol/L: 18.7211

Surface and Volume Properties
Accessible surface: 679.319	Positive charged surface: 438.875	Negative charged surface: 240.444	Volume: 373.25
Hydrophobic surface: 573.51	Hydrophilic surface: 105.809

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.