MMsINC Database Search


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MMsINC code: MMs00843595

Type: Neutral
Formula: C₁₈H₂₀FN₃O

SMILES:

Fc1ccc(cc1)CN1CCCN(C1)C(=O)Nc1ccccc1

InChI:

InChI=1/C18H20FN3O/c19-16-9-7-15(8-10-16)13-21-11-4-12-22(14-21)18(23)20-17-5-2-1-3-6-17/h1-3,5-10H,4,11-14H2,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.0036 kcal/mol

Physical Properties
Molecular Weight: 313.376 g/mol	logS: -3.33908	SlogP: 3.7894	Reactive groups: 0

Topological Properties
Globularity: 0.0726472	Sterimol/B1: 3.65199	Sterimol/B2: 3.66743	Sterimol/B3: 4.24959
Sterimol/B4: 7.64804	Sterimol/L: 14.5655

Surface and Volume Properties
Accessible surface: 567.846	Positive charged surface: 358.856	Negative charged surface: 208.99	Volume: 303.375
Hydrophobic surface: 526.543	Hydrophilic surface: 41.303

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.