MMsINC Database Search


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MMsINC code: MMs00886284

Type: Neutral
Formula: C₁₉H₂₀FN₃O

SMILES:

Fc1ccc(cc1)C(=O)NCCCc1nc2c(n1CC)cccc2

InChI:

InChI=1/C19H20FN3O/c1-2-23-17-7-4-3-6-16(17)22-18(23)8-5-13-21-19(24)14-9-11-15(20)12-10-14/h3-4,6-7,9-12H,2,5,8,13H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.3082 kcal/mol

Physical Properties
Molecular Weight: 325.387 g/mol	logS: -4.32987	SlogP: 3.82427	Reactive groups: 0

Topological Properties
Globularity: 0.0885862	Sterimol/B1: 2.38429	Sterimol/B2: 3.24732	Sterimol/B3: 5.11806
Sterimol/B4: 6.60174	Sterimol/L: 18.3912

Surface and Volume Properties
Accessible surface: 597.388	Positive charged surface: 351.987	Negative charged surface: 245.401	Volume: 320.25
Hydrophobic surface: 506.723	Hydrophilic surface: 90.665

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.