MMsINC Database Search


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MMsINC code: MMs00239739

Type: Neutral
Formula: C₁₈H₂₀FN₃O

SMILES:

Fc1ccccc1Nc1ncccc1C(=O)NC1CCCCC1

InChI:

InChI=1/C18H20FN3O/c19-15-10-4-5-11-16(15)22-17-14(9-6-12-20-17)18(23)21-13-7-2-1-3-8-13/h4-6,9-13H,1-3,7-8H2,(H,20,22)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7668 kcal/mol

Physical Properties
Molecular Weight: 313.376 g/mol	logS: -3.97057	SlogP: 4.0268	Reactive groups: 0

Topological Properties
Globularity: 0.0400083	Sterimol/B1: 2.86184	Sterimol/B2: 3.79801	Sterimol/B3: 4.66538
Sterimol/B4: 6.56192	Sterimol/L: 16.5971

Surface and Volume Properties
Accessible surface: 555.911	Positive charged surface: 375	Negative charged surface: 180.911	Volume: 300.25
Hydrophobic surface: 514.271	Hydrophilic surface: 41.64

Pharmacophoric Properties
Hydrogen bond donors: 2	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.