MMsINC Database Search


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MMsINC code: MMs01186909

Type: Neutral
Formula: C₁₈H₂₄F₂N₄O

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.6209 kcal/mol

Physical Properties
Molecular Weight: 350.413 g/mol	logS: -3.13755	SlogP: 4.0724	Reactive groups: 0

Topological Properties
Globularity: 0.198406	Sterimol/B1: 2.55797	Sterimol/B2: 4.6836	Sterimol/B3: 5.31259
Sterimol/B4: 7.77111	Sterimol/L: 15.3814

Surface and Volume Properties
Accessible surface: 601.382	Positive charged surface: 383.984	Negative charged surface: 217.398	Volume: 336.25
Hydrophobic surface: 486.319	Hydrophilic surface: 115.063

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.