MMsINC Database Search


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MMsINC code: MMs00254922

Type: Neutral
Formula: C₁₉H₂₀FN₃O

SMILES:

Fc1ccc(cc1)C1CC(=O)c2c(nc(nc2)NC2CCCC2)C1

InChI:

InChI=1/C19H20FN3O/c20-14-7-5-12(6-8-14)13-9-17-16(18(24)10-13)11-21-19(23-17)22-15-3-1-2-4-15/h5-8,11,13,15H,1-4,9-10H2,(H,21,22,23)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.1695 kcal/mol

Physical Properties
Molecular Weight: 325.387 g/mol	logS: -4.16439	SlogP: 3.88287	Reactive groups: 0

Topological Properties
Globularity: 0.0596418	Sterimol/B1: 2.4716	Sterimol/B2: 2.99103	Sterimol/B3: 5.00353
Sterimol/B4: 6.05463	Sterimol/L: 18.0752

Surface and Volume Properties
Accessible surface: 572.482	Positive charged surface: 386.918	Negative charged surface: 185.564	Volume: 311.375
Hydrophobic surface: 492.481	Hydrophilic surface: 80.001

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.