MMsINC Database Search


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MMsINC code: MMs00329696

Type: Neutral
Formula: C₂₃H₂₆FN₃O

SMILES:

Fc1ccccc1Cn1c2c(nc1CCNC(=O)C1CCCCC1)cccc2

InChI:

InChI=1/C23H26FN3O/c24-19-11-5-4-10-18(19)16-27-21-13-7-6-12-20(21)26-22(27)14-15-25-23(28)17-8-2-1-3-9-17/h4-7,10-13,17H,1-3,8-9,14-16H2,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0544 kcal/mol

Physical Properties
Molecular Weight: 379.479 g/mol	logS: -5.65541	SlogP: 4.72907	Reactive groups: 0

Topological Properties
Globularity: 0.0441767	Sterimol/B1: 2.79458	Sterimol/B2: 2.81833	Sterimol/B3: 4.26084
Sterimol/B4: 9.32347	Sterimol/L: 17.7962

Surface and Volume Properties
Accessible surface: 666.097	Positive charged surface: 434.207	Negative charged surface: 231.89	Volume: 379.625
Hydrophobic surface: 596.115	Hydrophilic surface: 69.982

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.