MMsINC Database Search


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MMsINC code: MMs00576941

Type: Neutral
Formula: C₁₈H₁₈FN₃O₂

SMILES:

Fc1ccc(cc1)CC(=O)NCc1cc2N(C)C(=O)N(c2cc1)C

InChI:

InChI=1/C18H18FN3O2/c1-21-15-8-5-13(9-16(15)22(2)18(21)24)11-20-17(23)10-12-3-6-14(19)7-4-12/h3-9H,10-11H2,1-2H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0211 kcal/mol

Physical Properties
Molecular Weight: 327.359 g/mol	logS: -3.66505	SlogP: 2.95697	Reactive groups: 0

Topological Properties
Globularity: 0.0302048	Sterimol/B1: 2.53038	Sterimol/B2: 2.74951	Sterimol/B3: 3.93736
Sterimol/B4: 6.47027	Sterimol/L: 18.5377

Surface and Volume Properties
Accessible surface: 592.211	Positive charged surface: 398.98	Negative charged surface: 193.231	Volume: 308.25
Hydrophobic surface: 502.081	Hydrophilic surface: 90.13

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.