MMsINC Database Search


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MMsINC code: MMs01937400

Type: Neutral
Formula: C₂₀H₂₀FN₃O₂

SMILES:

Fc1ccccc1NC(=O)CCCCCN1C=Nc2c(cccc2)C1=O

InChI:

InChI=1/C20H20FN3O2/c21-16-9-4-6-11-18(16)23-19(25)12-2-1-7-13-24-14-22-17-10-5-3-8-15(17)20(24)26/h3-6,8-11,14H,1-2,7,12-13H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.7184 kcal/mol

Physical Properties
Molecular Weight: 353.397 g/mol	logS: -4.76038	SlogP: 4.1404	Reactive groups: 0

Topological Properties
Globularity: 0.0419959	Sterimol/B1: 2.78774	Sterimol/B2: 2.81625	Sterimol/B3: 5.13517
Sterimol/B4: 5.55757	Sterimol/L: 20.8946

Surface and Volume Properties
Accessible surface: 641.327	Positive charged surface: 400.943	Negative charged surface: 240.384	Volume: 335.25
Hydrophobic surface: 536.398	Hydrophilic surface: 104.929

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.