MMsINC Database Search


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MMsINC code: MMs01190967

Type: Neutral
Formula: C₂₅H₂₈FN₃O

SMILES:

Fc1ccccc1Cn1c(C(=O)N2CCN(CC2)c2ccccc2C)c(cc1C)C

InChI:

InChI=1/C25H28FN3O/c1-18-8-4-7-11-23(18)27-12-14-28(15-13-27)25(30)24-19(2)16-20(3)29(24)17-21-9-5-6-10-22(21)26/h4-11,16H,12-15,17H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.329 kcal/mol

Physical Properties
Molecular Weight: 405.517 g/mol	logS: -4.48297	SlogP: 4.82956	Reactive groups: 0

Topological Properties
Globularity: 0.118399	Sterimol/B1: 2.30448	Sterimol/B2: 3.12226	Sterimol/B3: 5.54366
Sterimol/B4: 7.89606	Sterimol/L: 18.3114

Surface and Volume Properties
Accessible surface: 665.717	Positive charged surface: 424.75	Negative charged surface: 240.967	Volume: 406.75
Hydrophobic surface: 629.787	Hydrophilic surface: 35.93

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules: no related molecules available.