MMsINC Database Search


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MMsINC code: MMs00427932

Type: Neutral
Formula: C₁₈H₁₈FN₃O₂

SMILES:

Fc1ccc(cc1)CCN1CC(CC1=O)C(=O)Nc1ccncc1

InChI:

InChI=1/C18H18FN3O2/c19-15-3-1-13(2-4-15)7-10-22-12-14(11-17(22)23)18(24)21-16-5-8-20-9-6-16/h1-6,8-9,14H,7,10-12H2,(H,20,21,24)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.8865 kcal/mol

Physical Properties
Molecular Weight: 327.359 g/mol	logS: -2.307	SlogP: 2.25037	Reactive groups: 0

Topological Properties
Globularity: 0.0410131	Sterimol/B1: 2.90676	Sterimol/B2: 2.96447	Sterimol/B3: 3.73879
Sterimol/B4: 5.96601	Sterimol/L: 19.6181

Surface and Volume Properties
Accessible surface: 586.448	Positive charged surface: 382.438	Negative charged surface: 204.01	Volume: 307
Hydrophobic surface: 495.373	Hydrophilic surface: 91.075

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.