MMsINC Database Search


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

MMsINC code: MMs02536310

Type: Neutral
Formula: C₂₀H₂₀FN₃O

SMILES:

Fc1ccccc1N1CCN(CC1)c1nc2c(ccc(O)c2)c(c1)C

InChI:

InChI=1/C20H20FN3O/c1-14-12-20(22-18-13-15(25)6-7-16(14)18)24-10-8-23(9-11-24)19-5-3-2-4-17(19)21/h2-7,12-13,25H,8-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=188.935 kcal/mol

Physical Properties
Molecular Weight: 337.398 g/mol	logS: -4.48963	SlogP: 3.71452	Reactive groups: 0

Topological Properties
Globularity: 0.0418458	Sterimol/B1: 2.24388	Sterimol/B2: 3.45275	Sterimol/B3: 3.81912
Sterimol/B4: 7.95103	Sterimol/L: 18.0576

Surface and Volume Properties
Accessible surface: 584.998	Positive charged surface: 373.775	Negative charged surface: 205.913	Volume: 323
Hydrophobic surface: 496.227	Hydrophilic surface: 88.771

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.