MMsINC Database Search


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MMsINC code: MMs01034254

Type: Neutral
Formula: C₂₄H₂₇FN₂O₂

SMILES:

Fc1ccc(cc1)Cn1c(C)c(CNCc2ccc(cc2)CC)c(C(O)=O)c1C

InChI:

InChI=1/C24H27FN2O2/c1-4-18-5-7-19(8-6-18)13-26-14-22-16(2)27(17(3)23(22)24(28)29)15-20-9-11-21(25)12-10-20/h5-12,26H,4,13-15H2,1-3H3,(H,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8624 kcal/mol

Physical Properties
Molecular Weight: 394.49 g/mol	logS: -4.87871	SlogP: 5.64191	Reactive groups: 0

Topological Properties
Globularity: 0.0619504	Sterimol/B1: 3.51893	Sterimol/B2: 4.09022	Sterimol/B3: 4.36127
Sterimol/B4: 6.39524	Sterimol/L: 20.8211

Surface and Volume Properties
Accessible surface: 700.207	Positive charged surface: 411.919	Negative charged surface: 288.288	Volume: 398
Hydrophobic surface: 555.427	Hydrophilic surface: 144.78

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.