MMsINC Database Search


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

MMsINC code: MMs00803579

Type: Neutral
Formula: C₁₈H₂₀FN₃O

SMILES:

Fc1ccc(N2CCN(CC2)C(=O)Nc2cc(ccc2)C)cc1

InChI:

InChI=1/C18H20FN3O/c1-14-3-2-4-16(13-14)20-18(23)22-11-9-21(10-12-22)17-7-5-15(19)6-8-17/h2-8,13H,9-12H2,1H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.951 kcal/mol

Physical Properties
Molecular Weight: 313.376 g/mol	logS: -3.96169	SlogP: 3.48822	Reactive groups: 0

Topological Properties
Globularity: 0.0361589	Sterimol/B1: 2.41972	Sterimol/B2: 2.91523	Sterimol/B3: 4.08524
Sterimol/B4: 5.9259	Sterimol/L: 18.2419

Surface and Volume Properties
Accessible surface: 562.663	Positive charged surface: 356.346	Negative charged surface: 206.317	Volume: 304.375
Hydrophobic surface: 517.455	Hydrophilic surface: 45.208

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.