MMsINC Database Search


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MMsINC code: MMs01172570

Type: Neutral
Formula: C₂₃H₂₅FN₂O

SMILES:

Fc1ccccc1-c1nc2c(cc(cc2)C)c(c1)C(=O)NCCCCCC

InChI:

InChI=1/C23H25FN2O/c1-3-4-5-8-13-25-23(27)19-15-22(17-9-6-7-10-20(17)24)26-21-12-11-16(2)14-18(19)21/h6-7,9-12,14-15H,3-5,8,13H2,1-2H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2663 kcal/mol

Physical Properties
Molecular Weight: 364.464 g/mol	logS: -7.35827	SlogP: 5.65942	Reactive groups: 0

Topological Properties
Globularity: 0.0106998	Sterimol/B1: 2.42801	Sterimol/B2: 2.61953	Sterimol/B3: 7.47794
Sterimol/B4: 7.63507	Sterimol/L: 18.3598

Surface and Volume Properties
Accessible surface: 685.753	Positive charged surface: 434.781	Negative charged surface: 239.055	Volume: 369.25
Hydrophobic surface: 608.43	Hydrophilic surface: 77.323

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.