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MMsINC code: MMs01037800

Type: Neutral
Formula: C₂₅H₂₅F₂N₃O

SMILES:

Fc1ccc(cc1)C(N1CCN(CC1)C(=O)NCc1ccccc1)c1ccc(F)cc1

InChI:

InChI=1/C25H25F2N3O/c26-22-10-6-20(7-11-22)24(21-8-12-23(27)13-9-21)29-14-16-30(17-15-29)25(31)28-18-19-4-2-1-3-5-19/h1-13,24H,14-18H2,(H,28,31)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0856 kcal/mol

Physical Properties
Molecular Weight: 421.491 g/mol	logS: -5.43873	SlogP: 4.9435	Reactive groups: 0

Topological Properties
Globularity: 0.0787729	Sterimol/B1: 3.75872	Sterimol/B2: 4.03439	Sterimol/B3: 5.51347
Sterimol/B4: 6.31911	Sterimol/L: 18.4497

Surface and Volume Properties
Accessible surface: 705.933	Positive charged surface: 419.135	Negative charged surface: 286.799	Volume: 401.75
Hydrophobic surface: 661.75	Hydrophilic surface: 44.183

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

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Ions/Tautomers related molecules

MMs01037801
CHEMDIV-ZINC06810124