MMsINC Database Search


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MMsINC code: MMs01186908

Type: Neutral
Formula: C₁₈H₂₄F₂N₄O

SMILES:

Fc1cc(ccc1F)Cn1ccnc1CN(C(C)C)C(=O)NC(C)C

InChI:

InChI=1/C18H24F2N4O/c1-12(2)22-18(25)24(13(3)4)11-17-21-7-8-23(17)10-14-5-6-15(19)16(20)9-14/h5-9,12-13H,10-11H2,1-4H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.3046 kcal/mol

Physical Properties
Molecular Weight: 350.413 g/mol	logS: -3.26299	SlogP: 4.0708	Reactive groups: 0

Topological Properties
Globularity: 0.23847	Sterimol/B1: 3.17474	Sterimol/B2: 3.99856	Sterimol/B3: 5.82008
Sterimol/B4: 6.89937	Sterimol/L: 14.6244

Surface and Volume Properties
Accessible surface: 587.065	Positive charged surface: 367.872	Negative charged surface: 219.193	Volume: 336.75
Hydrophobic surface: 463.723	Hydrophilic surface: 123.342

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: no related molecules available.