MMsINC Database Search


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MMsINC code: MMs03154419

Type: Neutral
Formula: C₂₁H₂₄FN₃O₂

SMILES:

Fc1ccc(cc1)-c1n(CCOC)c(nc1)NCc1ccc(OCC)cc1

InChI:

InChI=1/C21H24FN3O2/c1-3-27-19-10-4-16(5-11-19)14-23-21-24-15-20(25(21)12-13-26-2)17-6-8-18(22)9-7-17/h4-11,15H,3,12-14H2,1-2H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4416 kcal/mol

Physical Properties
Molecular Weight: 369.44 g/mol	logS: -5.2596	SlogP: 4.8792	Reactive groups: 0

Topological Properties
Globularity: 0.0336036	Sterimol/B1: 3.47688	Sterimol/B2: 3.79172	Sterimol/B3: 5.53112
Sterimol/B4: 5.59798	Sterimol/L: 20.514

Surface and Volume Properties
Accessible surface: 681.617	Positive charged surface: 471.271	Negative charged surface: 210.346	Volume: 363.5
Hydrophobic surface: 605.634	Hydrophilic surface: 75.983

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.