MMsINC Database Search


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MMsINC code: MMs01146990

Type: Neutral
Formula: C₂₁H₂₃F₃N₄O

SMILES:

FC(F)(F)c1cc(ccc1)C(=O)N1Cc2c(nc(nc2N2CCCCC2)C)CC1

InChI:

InChI=1/C21H23F3N4O/c1-14-25-18-8-11-28(13-17(18)19(26-14)27-9-3-2-4-10-27)20(29)15-6-5-7-16(12-15)21(22,23)24/h5-7,12H,2-4,8-11,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.576 kcal/mol

Physical Properties
Molecular Weight: 404.436 g/mol	logS: -4.47423	SlogP: 4.57049	Reactive groups: 0

Topological Properties
Globularity: 0.181336	Sterimol/B1: 2.55275	Sterimol/B2: 4.10577	Sterimol/B3: 5.74223
Sterimol/B4: 8.38351	Sterimol/L: 15.1334

Surface and Volume Properties
Accessible surface: 617.929	Positive charged surface: 380.004	Negative charged surface: 237.925	Volume: 361.25
Hydrophobic surface: 450.049	Hydrophilic surface: 167.88

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.