MMsINC Database Search


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

MMsINC code: MMs00386188

Type: Neutral
Formula: C₂₁H₂₃FN₄O

SMILES:

Fc1cc2nc(n(c2cc1)C1CCN(CC1)C(=O)NCc1ccccc1)C

InChI:

InChI=1/C21H23FN4O/c1-15-24-19-13-17(22)7-8-20(19)26(15)18-9-11-25(12-10-18)21(27)23-14-16-5-3-2-4-6-16/h2-8,13,18H,9-12,14H2,1H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.0452 kcal/mol

Physical Properties
Molecular Weight: 366.44 g/mol	logS: -4.21394	SlogP: 4.39242	Reactive groups: 0

Topological Properties
Globularity: 0.0947982	Sterimol/B1: 2.55775	Sterimol/B2: 2.62592	Sterimol/B3: 5.7342
Sterimol/B4: 8.41871	Sterimol/L: 16.4825

Surface and Volume Properties
Accessible surface: 638.966	Positive charged surface: 393.691	Negative charged surface: 245.276	Volume: 353.125
Hydrophobic surface: 570.856	Hydrophilic surface: 68.11

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.