MMsINC Database Search


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MMsINC code: MMs01049728

Type: Neutral
Formula: C₂₅H₂₈FN₃O

SMILES:

Fc1cc(ccc1)-c1nc(c2n1CCCCC2)C(=O)N(CCC)c1ccccc1C

InChI:

InChI=1/C25H28FN3O/c1-3-15-29(21-13-7-6-10-18(21)2)25(30)23-22-14-5-4-8-16-28(22)24(27-23)19-11-9-12-20(26)17-19/h6-7,9-13,17H,3-5,8,14-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.1 kcal/mol

Physical Properties
Molecular Weight: 405.517 g/mol	logS: -6.51222	SlogP: 6.04719	Reactive groups: 0

Topological Properties
Globularity: 0.111637	Sterimol/B1: 4.03952	Sterimol/B2: 4.34605	Sterimol/B3: 5.02691
Sterimol/B4: 7.46739	Sterimol/L: 15.6119

Surface and Volume Properties
Accessible surface: 639.849	Positive charged surface: 427.744	Negative charged surface: 212.104	Volume: 400.5
Hydrophobic surface: 594.285	Hydrophilic surface: 45.564

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

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Ions/Tautomers related molecules: no related molecules available.