MMsINC Database Search


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

MMsINC code: MMs01150222

Type: Neutral
Formula: C₂₄H₂₅FN₄O

SMILES:

Fc1ccc(cc1)C(=O)N1Cc2c(nc(nc2N(CCC)C)-c2ccccc2)CC1

InChI:

InChI=1/C24H25FN4O/c1-3-14-28(2)23-20-16-29(24(30)18-9-11-19(25)12-10-18)15-13-21(20)26-22(27-23)17-7-5-4-6-8-17/h4-12H,3,13-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.204 kcal/mol

Physical Properties
Molecular Weight: 404.489 g/mol	logS: -6.18086	SlogP: 4.59377	Reactive groups: 0

Topological Properties
Globularity: 0.116833	Sterimol/B1: 2.22155	Sterimol/B2: 3.49278	Sterimol/B3: 5.38637
Sterimol/B4: 10.4664	Sterimol/L: 16.9846

Surface and Volume Properties
Accessible surface: 666.375	Positive charged surface: 416.651	Negative charged surface: 244.162	Volume: 394.125
Hydrophobic surface: 594.209	Hydrophilic surface: 72.166

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.