MMsINC Database Search


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

MMsINC code: MMs01060097

Type: Neutral
Formula: C₂₃H₂₅FN₂O

SMILES:

Fc1ccc(cc1)Cn1c2c(cc(cc2)C(=O)NC2CCCC2)c(C)c1C

InChI:

InChI=1/C23H25FN2O/c1-15-16(2)26(14-17-7-10-19(24)11-8-17)22-12-9-18(13-21(15)22)23(27)25-20-5-3-4-6-20/h7-13,20H,3-6,14H2,1-2H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2172 kcal/mol

Physical Properties
Molecular Weight: 364.464 g/mol	logS: -5.20758	SlogP: 5.38434	Reactive groups: 0

Topological Properties
Globularity: 0.0559658	Sterimol/B1: 2.2682	Sterimol/B2: 2.74303	Sterimol/B3: 4.65506
Sterimol/B4: 9.60541	Sterimol/L: 17.5179

Surface and Volume Properties
Accessible surface: 643.289	Positive charged surface: 386.85	Negative charged surface: 250.633	Volume: 366.5
Hydrophobic surface: 594.676	Hydrophilic surface: 48.613

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.