MMsINC Database Search


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

MMsINC code: MMs00332772

Type: Neutral
Formula: C₂₀H₂₅FN₄O

SMILES:

Fc1ccccc1CCNC(=O)C1CCN(CC1)c1nc(cc(n1)C)C

InChI:

InChI=1/C20H25FN4O/c1-14-13-15(2)24-20(23-14)25-11-8-17(9-12-25)19(26)22-10-7-16-5-3-4-6-18(16)21/h3-6,13,17H,7-12H2,1-2H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9601 kcal/mol

Physical Properties
Molecular Weight: 356.445 g/mol	logS: -4.04945	SlogP: 2.80781	Reactive groups: 0

Topological Properties
Globularity: 0.0273527	Sterimol/B1: 2.30454	Sterimol/B2: 3.08163	Sterimol/B3: 3.75278
Sterimol/B4: 7.17274	Sterimol/L: 20.7393

Surface and Volume Properties
Accessible surface: 655.767	Positive charged surface: 449.121	Negative charged surface: 206.646	Volume: 353.875
Hydrophobic surface: 591.248	Hydrophilic surface: 64.519

Pharmacophoric Properties
Hydrogen bond donors: 1	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.