MMsINC Database Search


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MMsINC code: MMs01184676

Type: Neutral
Formula: C₁₈H₂₄F₂N₄O₂

SMILES:

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

InChI:

InChI=1/C18H24F2N4O2/c1-13(2)22-18(25)24(8-9-26-3)12-17-21-6-7-23(17)11-14-4-5-15(19)16(20)10-14/h4-7,10,13H,8-9,11-12H2,1-3H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.6467 kcal/mol

Physical Properties
Molecular Weight: 366.412 g/mol	logS: -2.75121	SlogP: 3.3088	Reactive groups: 0

Topological Properties
Globularity: 0.0845313	Sterimol/B1: 3.71112	Sterimol/B2: 3.71233	Sterimol/B3: 5.37792
Sterimol/B4: 6.86635	Sterimol/L: 16.6217

Surface and Volume Properties
Accessible surface: 611.986	Positive charged surface: 426.851	Negative charged surface: 185.135	Volume: 347.125
Hydrophobic surface: 512.806	Hydrophilic surface: 99.18

Pharmacophoric Properties
Hydrogen bond donors: 1	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.