MMsINC Database Search


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MMsINC code: MMs01149872

Type: Neutral
Formula: C₂₃H₂₇F₂N₃O₂

SMILES:

Fc1cc(ccc1F)Cn1c2c(CCCC2)c(C)c1C(=O)N1CCN(CC1)C(=O)C

InChI:

InChI=1/C23H27F2N3O2/c1-15-18-5-3-4-6-21(18)28(14-17-7-8-19(24)20(25)13-17)22(15)23(30)27-11-9-26(10-12-27)16(2)29/h7-8,13H,3-6,9-12,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2864 kcal/mol

Physical Properties
Molecular Weight: 415.484 g/mol	logS: -3.74509	SlogP: 3.57246	Reactive groups: 0

Topological Properties
Globularity: 0.168676	Sterimol/B1: 2.10227	Sterimol/B2: 4.02908	Sterimol/B3: 6.64326
Sterimol/B4: 7.98949	Sterimol/L: 15.8298

Surface and Volume Properties
Accessible surface: 645.396	Positive charged surface: 421.104	Negative charged surface: 224.292	Volume: 393.75
Hydrophobic surface: 580.204	Hydrophilic surface: 65.192

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.